N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine

C48H98N4 — CID 76557641

IUPACN,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine
SMILESCCCCCCCCCC=CCCCCCCCCN(CCCN)CCCCN(CCCN)CCCCCCCCC=CCCCCCCCCC
InChIInChI=1S/C48H98N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-51(47-39-41-49)45-37-38-46-52(48-40-42-50)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22H,3-18,23-50H2,1-2H3
InChIKeyXOJZRKSRAIGSGP-UHFFFAOYSA-N
MW731.34 g/mol
LogP13.92
Rot. Bonds45

About N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine

N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine (PubChem CID 76557641) has the molecular formula C48H98N4 and a molecular weight of 731.34 g/mol. Its IUPAC name is N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine
PubChem CID76557641
Molecular FormulaC48H98N4
Molecular Weight731.34 g/mol
Exact Mass730.78
IUPAC NameN,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine
SMILESCCCCCCCCCC=CCCCCCCCCN(CCCN)CCCCN(CCCN)CCCCCCCCC=CCCCCCCCCC
InChIInChI=1S/C48H98N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-51(47-39-41-49)45-37-38-46-52(48-40-42-50)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22H,3-18,23-50H2,1-2H3
InChIKeyXOJZRKSRAIGSGP-UHFFFAOYSA-N
XLogP13.92
TPSA58.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.34
LogP ≤ 513.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N-dioctyloctan-1-amine;(Z)-octadec-9-en-1-amine
CID 175208767
N'-hexadecyl-N'-[(Z)-octadec-9-enyl]ethane-1,2-diamine
CID 175236523
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
N',N'-diheptylpropane-1,3-diamine
CID 22251174
N'-(3-aminopropyl)-N'-dodecylpropane-1,3-diamine
CID 159685890
N'-(3-aminopropyl)-N'-hexylbutane-1,4-diamine
CID 10955355
N'-[2-[bis[(Z)-octadec-9-enyl]amino]ethyl]ethane-1,2-diamine
CID 88548563
N'-[3-[3-aminopropyl(octadecyl)amino]propyl]-N'-butylpropane-1,3-diamine;N'-butyl-N'-dodecylpropane-1,3-diamine
CID 162265791
hexadec-4-en-1-amine
CID 123939288
(Z)-hexacos-9-en-1-amine
CID 139899136
(9Z,27Z)-hexatriaconta-9,27-dien-1-amine
CID 150821100
N',N'-dioctadecylhexane-1,6-diamine
CID 142629874

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine?
The IUPAC name of N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine (CID 76557641) is N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine.
What is the SMILES notation for N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine?
The canonical SMILES for N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine is CCCCCCCCCC=CCCCCCCCCN(CCCN)CCCCN(CCCN)CCCCCCCCC=CCCCCCCCCC.
What is the InChIKey of N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine?
The InChIKey is XOJZRKSRAIGSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H98N4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-43-51(47-39-41-49)45-37-38-46-52(48-40-42-50)44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h19-22H,3-18,23-50H2,1-2H3.
What are the key properties of N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine?
N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine has a molecular weight of 731.34 g/mol, XLogP of 13.92, 45 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-aminopropyl)-N,N'-bis(nonadec-9-enyl)butane-1,4-diamine is sourced from PubChem (CID 76557641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).