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

C39H95N13 — CID 165036061

IUPACN'-[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
SMILESCCCCCNCC.NCCCCCCCN(CCN(CCCN)CCCN)CCN(CCCNCCCN(CCN)CCCN)CCNCCN
InChIInChI=1S/C32H78N12.C7H17N/c33-11-4-2-1-3-5-21-44(31-29-42(23-7-13-35)24-8-14-36)32-30-43(28-20-40-19-15-37)26-10-18-39-17-9-25-41(27-16-38)22-6-12-34;1-3-5-6-7-8-4-2/h39-40H,1-38H2;8H,3-7H2,1-2H3
InChIKeyNJXXPOGNDRIKGQ-UHFFFAOYSA-N
MW746.28 g/mol
LogP0.81
Rot. Bonds42

About 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

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 (PubChem CID 165036061) has the molecular formula C39H95N13 and a molecular weight of 746.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID165036061
Molecular FormulaC39H95N13
Molecular Weight746.28 g/mol
Exact Mass745.78
IUPAC NameN'-[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
SMILESCCCCCNCC.NCCCCCCCN(CCN(CCCN)CCCN)CCN(CCCNCCCN(CCN)CCCN)CCNCCN
InChIInChI=1S/C32H78N12.C7H17N/c33-11-4-2-1-3-5-21-44(31-29-42(23-7-13-35)24-8-14-36)32-30-43(28-20-40-19-15-37)26-10-18-39-17-9-25-41(27-16-38)22-6-12-34;1-3-5-6-7-8-4-2/h39-40H,1-38H2;8H,3-7H2,1-2H3
InChIKeyNJXXPOGNDRIKGQ-UHFFFAOYSA-N
XLogP0.81
TPSA205.17 Ų
H-Bond Donors9
H-Bond Acceptors13
Rotatable Bonds42
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500746.28
LogP ≤ 50.81
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N'-[2-[di(nonyl)amino]ethyl]octane-1,8-diamine
CID 142498918
N,N'-bis(3-aminopropyl)-N'-[3-(ethylamino)propyl]heptane-1,7-diamine;pentahydrobromide
CID 158407936
N'-(3-aminopropyl)-N'-[3-(dodecylamino)propyl]propane-1,3-diamine
CID 164800746
N'-[2-(dioctadecylamino)ethyl]ethane-1,2-diamine
CID 19593405
N-(2-aminoethyl)-N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethyl-methylamino]ethyl]-N-[2-[2-aminoethyl-[2-[2-aminoethyl(butyl)amino]ethyl]amino]ethyl]-N'-[2-[2-[2-(ethylamino)ethylamino]ethylamino]ethyl]pentane-1,5-diamine
CID 159450647
N'-(2-aminoethyl)-N'-[2-(ethylamino)ethyl]ethane-1,2-diamine;N'-[2-(ethylamino)ethyl]ethane-1,2-diamine
CID 160516992
N,N',N'-tridodecylethane-1,2-diamine
CID 166798413
N'-(2-aminoethyl)ethane-1,2-diamine;N,N-dioctyloctan-1-amine
CID 19864694
1-[2-[2-[2-[2-aminoethyl-[2-(2-hydroxypentadecylamino)ethyl]amino]ethylamino]ethyl-[2-[2-[2-aminoethyl-[2-(2-hydroxypentadecylamino)ethyl]amino]ethyl-hexylamino]ethyl]amino]ethylamino]octadecan-5-ol
CID 158805135
N',N'-bis[2-(2-aminoethylamino)ethyl]pentane-1,5-diamine
CID 162227177
N'-[2-[2-[2-aminoethyl-[2-(ethylamino)ethyl]amino]ethyl-[2-[2-[bis(2-aminoethyl)amino]ethyl-[2-(methylamino)ethyl]amino]ethyl]amino]ethyl]ethane-1,2-diamine
CID 145374595
N'-[2-[2-[2-(2-aminoethylamino)ethyl-[2-[2-aminoethyl-[2-(2-aminoethylamino)ethyl]amino]ethyl]amino]ethyl-[2-[2-aminoethyl-[2-[bis(2-aminoethyl)amino]ethyl]amino]ethyl]amino]ethyl]propane-1,3-diamine
CID 59115025

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCNCC.NCCCCCCCN(CCN(CCCN)CCCN)CCN(CCCNCCCN(CCN)CCCN)CCNCCN.
What is the InChIKey of 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?
The InChIKey is NJXXPOGNDRIKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H78N12.C7H17N/c33-11-4-2-1-3-5-21-44(31-29-42(23-7-13-35)24-8-14-36)32-30-43(28-20-40-19-15-37)26-10-18-39-17-9-25-41(27-16-38)22-6-12-34;1-3-5-6-7-8-4-2/h39-40H,1-38H2;8H,3-7H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 746.28 g/mol, XLogP of 0.81, 42 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165036061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).