N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine

C44H99N9 — CID 58309879

IUPACN-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine
SMILESNCCCCCCCN(CCCCCCCCCCCN(CCCN)CCCN(CCCCCCCN)CCCCCCCN)CCCNCCCN
InChIInChI=1S/C44H99N9/c45-29-17-9-6-14-22-37-51(42-27-35-50-34-25-32-48)36-20-12-4-2-1-3-5-13-21-40-53(41-26-33-49)44-28-43-52(38-23-15-7-10-18-30-46)39-24-16-8-11-19-31-47/h50H,1-49H2
InChIKeyLTDFWUXNCDNNGN-UHFFFAOYSA-N
MW754.34 g/mol
LogP7.20
Rot. Bonds47

About N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine

N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine (PubChem CID 58309879) has the molecular formula C44H99N9 and a molecular weight of 754.34 g/mol. Its IUPAC name is N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine.

Molecular Properties

Compound NameN-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine
PubChem CID58309879
Molecular FormulaC44H99N9
Molecular Weight754.34 g/mol
Exact Mass753.80
IUPAC NameN-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine
SMILESNCCCCCCCN(CCCCCCCCCCCN(CCCN)CCCN(CCCCCCCN)CCCCCCCN)CCCNCCCN
InChIInChI=1S/C44H99N9/c45-29-17-9-6-14-22-37-51(42-27-35-50-34-25-32-48)36-20-12-4-2-1-3-5-13-21-40-53(41-26-33-49)44-28-43-52(38-23-15-7-10-18-30-46)39-24-16-8-11-19-31-47/h50H,1-49H2
InChIKeyLTDFWUXNCDNNGN-UHFFFAOYSA-N
XLogP7.20
TPSA151.85 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds47
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.34
LogP ≤ 57.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N,N',N'-tris(3-aminopropyl)butane-1,4-diamine
CID 86175000
N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide
CID 158407936
N',N'-bis[2-(2-aminoethylamino)ethyl]pentane-1,5-diamine
CID 162227177
N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine
CID 164800746
N,N-bis(3-aminopropyl)-N'-[3-[bis(3-aminopropyl)amino]propyl]-N'-[3-[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl-[4-[bis[3-[bis[3-[bis(3-aminopropyl)amino]propyl]amino]propyl]amino]butyl]amino]propyl]butane-1,4-diamine
CID 118403322
N',N'-bis(6-aminohexyl)hexane-1,6-diamine
CID 21260857
N,N,N',N'-tetrakis(3-aminopropyl)decane-1,10-diamine
CID 87383613
N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
CID 142498918
N'-(2-aminoethyl)propane-1,3-diamine;N'-(6-aminohexyl)hexane-1,6-diamine
CID 126572860
N'-[2-[2-(2-aminoethylamino)ethyl-[3-[3-[2-aminoethyl(3-aminopropyl)amino]propylamino]propyl]amino]ethyl]-N'-[2-[bis(3-aminopropyl)amino]ethyl]heptane-1,7-diamine;N-ethylpentan-1-amine
CID 165036061
N-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]hydroxylamine
CID 167246279
methane;N,N,N',N'-tetrakis(3-aminopropyl)butane-1,4-diamine
CID 158129365

Frequently Asked Questions

What is the IUPAC name of N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine?
The IUPAC name of N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine (CID 58309879) is N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine.
What is the SMILES notation for N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine?
The canonical SMILES for N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine is NCCCCCCCN(CCCCCCCCCCCN(CCCN)CCCN(CCCCCCCN)CCCCCCCN)CCCNCCCN.
What is the InChIKey of N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine?
The InChIKey is LTDFWUXNCDNNGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H99N9/c45-29-17-9-6-14-22-37-51(42-27-35-50-34-25-32-48)36-20-12-4-2-1-3-5-13-21-40-53(41-26-33-49)44-28-43-52(38-23-15-7-10-18-30-46)39-24-16-8-11-19-31-47/h50H,1-49H2.
What are the key properties of N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine?
N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine has a molecular weight of 754.34 g/mol, XLogP of 7.20, 47 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-aminoheptyl)-N'-(3-aminopropyl)-N-[3-(3-aminopropylamino)propyl]-N'-[3-[bis(7-aminoheptyl)amino]propyl]undecane-1,11-diamine is sourced from PubChem (CID 58309879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).