ISDA: 9T2L

Structural Complex

Chemical ID: SR0

IUPAC Name: N~1~-(3-azaniumylpropyl)butane-1,4-diaminium

Formal Charge: 3

Type: NON-POLYMER

Physiochemical Descriptor:

Formula: C7 H22 N3

Molecular weight: 148.270

Hydrogen Bond Acceptor: 0

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 10

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N~1~-(3-azaniumylpropyl)butane-1,4-diaminium
OpenEye OEToolkits	2.0.6	4-azaniumylbutyl(3-azaniumylpropyl)azanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	[NH3+]CCCC[NH2+]CCC[NH3+]
InChI	InChI	1.03	InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2/p+3
InChIKey	InChI	1.03	ATHGHQPFGPMSJY-UHFFFAOYSA-Q
SMILES_CANONICAL	CACTVS	3.385	[NH3+]CCCC[NH2+]CCC[NH3+]
SMILES	CACTVS	3.385	[NH3+]CCCC[NH2+]CCC[NH3+]
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	C(CC[NH2+]CCC[NH3+])C[NH3+]
SMILES	OpenEye OEToolkits	2.0.6	C(CC[NH2+]CCC[NH3+])C[NH3+]

Chemical Database Mapping

Database	Reference ID
PubChem	6992097
ChEBI	57834