1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium

C17H42N5+ — CID 153157071

IUPAC1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium
SMILESCCCCNC[N+](NCCCC)(NCCCC)C(N)CCC
InChIInChI=1S/C17H42N5/c1-5-9-13-19-16-22(17(18)12-8-4,20-14-10-6-2)21-15-11-7-3/h17,19-21H,5-16,18H2,1-4H3/q+1
InChIKeyWBPVISWGFOELNA-UHFFFAOYSA-N
MW316.56 g/mol
LogP2.84
Rot. Bonds16

About 1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium

1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium (PubChem CID 153157071) has the molecular formula C17H42N5+ and a molecular weight of 316.56 g/mol. Its IUPAC name is 1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium.

Molecular Properties

Compound Name1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium
PubChem CID153157071
Molecular FormulaC17H42N5+
Molecular Weight316.56 g/mol
Exact Mass316.34
IUPAC Name1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium
SMILESCCCCNC[N+](NCCCC)(NCCCC)C(N)CCC
InChIInChI=1S/C17H42N5/c1-5-9-13-19-16-22(17(18)12-8-4,20-14-10-6-2)21-15-11-7-3/h17,19-21H,5-16,18H2,1-4H3/q+1
InChIKeyWBPVISWGFOELNA-UHFFFAOYSA-N
XLogP2.84
TPSA62.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.56
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Butylamino-3-propylamino-3-propylamine
CID 54118560
N-butyl-N',N'-diethyl-1-hydrazinylbutane-1,4-diamine
CID 57031321
8-Propyl-1,2,7,9-tetrazacyclotridecane-3,6-diamine;dihydrochloride
CID 66995276
1-N-[1-[bis(methylamino)amino]propyl]-1-N',1-N'-bis(methylamino)propane-1,1-diamine
CID 87650281
1-(2,2-dimethylhydrazinyl)-N-propylpropan-1-amine
CID 87963963
1-[2-(dimethylamino)-2-propylhydrazinyl]-N-propylpropan-1-amine
CID 88287911
N-[1-[methylamino(propyl)amino]propyl]butan-1-amine
CID 88694951
1-[ethyl(methylamino)amino]-N-methylpropan-1-amine
CID 90437488
3-N-[[ethyl(ethylamino)amino]methyl]-1-N-methylbutane-1,3-diamine
CID 118974931
3-[2-(Ethylaminomethyl)-2-propylhydrazinyl]butan-1-amine
CID 123171358
N'-[[(3-aminopropylamino)-methylamino]methyl]butane-1,4-diamine
CID 130344584
1-N"-(butylamino)-1-N-ethyl-2-N,2-dimethyl-1-N"-(propan-2-ylamino)-1-N'-propylpropane-1,1,1,2-tetramine
CID 140999798

Frequently Asked Questions

What is the IUPAC name of 1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium?
The IUPAC name of 1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium (CID 153157071) is 1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium.
What is the SMILES notation for 1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium?
The canonical SMILES for 1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium is CCCCNC[N+](NCCCC)(NCCCC)C(N)CCC.
What is the InChIKey of 1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium?
The InChIKey is WBPVISWGFOELNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H42N5/c1-5-9-13-19-16-22(17(18)12-8-4,20-14-10-6-2)21-15-11-7-3/h17,19-21H,5-16,18H2,1-4H3/q+1.
What are the key properties of 1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium?
1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium has a molecular weight of 316.56 g/mol, XLogP of 2.84, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminobutyl-bis(butylamino)-(butylaminomethyl)azanium is sourced from PubChem (CID 153157071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).