2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine

C24H59N9 — CID 138564477

IUPAC2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine
SMILESCC(N)CCNC(CCCN)CNCCCCCCNCC(CCCNN)NCCC(C)N
InChIInChI=1S/C24H59N9/c1-21(26)11-17-31-23(9-7-13-25)19-29-14-5-3-4-6-15-30-20-24(10-8-16-33-28)32-18-12-22(2)27/h21-24,29-33H,3-20,25-28H2,1-2H3
InChIKeyORSLCSHGNREEDW-UHFFFAOYSA-N
MW473.80 g/mol
LogP0.10
Rot. Bonds26

About 2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine

2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine (PubChem CID 138564477) has the molecular formula C24H59N9 and a molecular weight of 473.80 g/mol. Its IUPAC name is 2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine.

Molecular Properties

Compound Name2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine
PubChem CID138564477
Molecular FormulaC24H59N9
Molecular Weight473.80 g/mol
Exact Mass473.49
IUPAC Name2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine
SMILESCC(N)CCNC(CCCN)CNCCCCCCNCC(CCCNN)NCCC(C)N
InChIInChI=1S/C24H59N9/c1-21(26)11-17-31-23(9-7-13-25)19-29-14-5-3-4-6-15-30-20-24(10-8-16-33-28)32-18-12-22(2)27/h21-24,29-33H,3-20,25-28H2,1-2H3
InChIKeyORSLCSHGNREEDW-UHFFFAOYSA-N
XLogP0.10
TPSA164.23 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.80
LogP ≤ 50.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine
CID 88877316
1-N-[6-amino-2-[3-(3-aminobutylamino)propyl]heptyl]-9-N-(3-aminobutyl)heptadecane-1,9,16-triamine;1-N-[6-amino-2-[3-(3-aminobutylamino)propyl]heptyl]-7-N-(3-aminobutyl)pentadecane-1,7,14-triamine;1-N-[6-amino-2-[3-(3-aminobutylamino)propyl]heptyl]-5-N-(3-aminobutyl)tridecane-1,5,12-triamine;1-N-[5-[[6-amino-2-[3-(3-aminobutylamino)propyl]heptyl]amino]pentyl]-2-N-(3-aminobutyl)decane-1,2,9-triamine;1-N-[3-[[6-amino-2-[3-(3-aminobutylamino)propyl]heptyl]amino]propyl]-2-N-(3-aminobutyl)decane-1,2,9-triamine;1-N-[6-amino-2-[3-(3-aminopropylamino)propyl]hexyl]-5-N-(3-aminopropyl)dodecane-1,5,12-triamine
CID 158367102
(2S)-1-N-(3-aminopropyl)-2-N-ethylpentane-1,2,5-triamine
CID 10805361
1-N-(4-aminobutyl)pentane-1,4-diamine
CID 91335741
N'-(5-hydrazinylpentyl)ethane-1,2-diamine
CID 159881445
17-hydrazinylheptadecan-1-amine
CID 177027396
7-N-[3-(3-aminopropylamino)propyl]heptane-1,4,7-triamine
CID 172704929
1-N-(3-methyl-2-propan-2-ylbutyl)hexane-1,5-diamine
CID 102913647
8-hydrazinyl-N-propan-2-yloctan-1-amine
CID 167072309
N'-(3-aminopropyl)-4-methyloctane-1,8-diamine
CID 23599731
2-N-(3-aminopropyl)-1-N-octadecylpropane-1,2-diamine
CID 88840012
N-butyl-2-methylpentane-1,5-diamine
CID 104681936

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine?
The IUPAC name of 2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine (CID 138564477) is 2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine.
What is the SMILES notation for 2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine?
The canonical SMILES for 2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine is CC(N)CCNC(CCCN)CNCCCCCCNCC(CCCNN)NCCC(C)N.
What is the InChIKey of 2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine?
The InChIKey is ORSLCSHGNREEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H59N9/c1-21(26)11-17-31-23(9-7-13-25)19-29-14-5-3-4-6-15-30-20-24(10-8-16-33-28)32-18-12-22(2)27/h21-24,29-33H,3-20,25-28H2,1-2H3.
What are the key properties of 2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine?
2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine has a molecular weight of 473.80 g/mol, XLogP of 0.10, 26 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine is sourced from PubChem (CID 138564477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).