2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine

C30H72N10 — CID 88877316

IUPAC2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine
SMILESCC(N)CCNCCCC(CNCCCCNCC(CCCNCCC(C)N)NCCC(C)N)NCCC(C)N
InChIInChI=1S/C30H72N10/c1-25(31)11-19-35-17-7-9-29(39-21-13-27(3)33)23-37-15-5-6-16-38-24-30(40-22-14-28(4)34)10-8-18-36-20-12-26(2)32/h25-30,35-40H,5-24,31-34H2,1-4H3
InChIKeyWWVVXMWDQKXEOF-UHFFFAOYSA-N
MW572.98 g/mol
LogP0.55
Rot. Bonds31

About 2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine

2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine (PubChem CID 88877316) has the molecular formula C30H72N10 and a molecular weight of 572.98 g/mol. Its IUPAC name is 2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine.

Molecular Properties

Compound Name2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine
PubChem CID88877316
Molecular FormulaC30H72N10
Molecular Weight572.98 g/mol
Exact Mass572.59
IUPAC Name2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine
SMILESCC(N)CCNCCCC(CNCCCCNCC(CCCNCCC(C)N)NCCC(C)N)NCCC(C)N
InChIInChI=1S/C30H72N10/c1-25(31)11-19-35-17-7-9-29(39-21-13-27(3)33)23-37-15-5-6-16-38-24-30(40-22-14-28(4)34)10-8-18-36-20-12-26(2)32/h25-30,35-40H,5-24,31-34H2,1-4H3
InChIKeyWWVVXMWDQKXEOF-UHFFFAOYSA-N
XLogP0.55
TPSA176.26 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.98
LogP ≤ 50.55
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-N-(3-aminobutyl)-1-N-[6-[[2-(3-aminobutylamino)-5-hydrazinylpentyl]amino]hexyl]pentane-1,2,5-triamine
CID 138564477
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
1-N-(4-aminobutyl)pentane-1,4-diamine
CID 91335741
(3S)-1-N-(3-methylbutyl)butane-1,3-diamine
CID 86664875
1-N-(3-methyl-2-propan-2-ylbutyl)hexane-1,5-diamine
CID 102913647
1-N-(4,4,4-trifluorobutyl)butane-1,3-diamine
CID 115520181
4-N-heptyl-1-N,7-N-dihexylheptane-1,4,7-triamine
CID 14837601
1-N-propylnonane-1,8-diamine
CID 87246434
(2S)-1-N-(3-aminopropyl)-2-N-ethylpentane-1,2,5-triamine
CID 10805361
N"-(4-aminopentyl)methanetriamine
CID 89061726
1-N-(3,3,3-trifluoropropyl)hexane-1,5-diamine
CID 82853346
1-N',6-N-bis(2-methylpropyl)hexane-1,1,6-triamine;dihydrochloride
CID 87961694

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine?
The IUPAC name of 2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine (CID 88877316) is 2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine.
What is the SMILES notation for 2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine?
The canonical SMILES for 2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine is CC(N)CCNCCCC(CNCCCCNCC(CCCNCCC(C)N)NCCC(C)N)NCCC(C)N.
What is the InChIKey of 2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine?
The InChIKey is WWVVXMWDQKXEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H72N10/c1-25(31)11-19-35-17-7-9-29(39-21-13-27(3)33)23-37-15-5-6-16-38-24-30(40-22-14-28(4)34)10-8-18-36-20-12-26(2)32/h25-30,35-40H,5-24,31-34H2,1-4H3.
What are the key properties of 2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine?
2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine has a molecular weight of 572.98 g/mol, XLogP of 0.55, 31 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis(3-aminobutyl)-1-N-[4-[2,5-bis(3-aminobutylamino)pentylamino]butyl]pentane-1,2,5-triamine is sourced from PubChem (CID 88877316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).