1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine

C28H63N5 — CID 141113292

IUPAC1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine
SMILESCCCCCC(CCCNCC)(CCNCC)N(CCCCCNCC)CCCCNCC
InChIInChI=1S/C28H63N5/c1-6-11-13-19-28(21-25-32-10-5,20-18-24-31-9-4)33(27-17-15-23-30-8-3)26-16-12-14-22-29-7-2/h29-32H,6-27H2,1-5H3
InChIKeyTWHIVQWHLRATAY-UHFFFAOYSA-N
MW469.85 g/mol
LogP5.17
Rot. Bonds27

About 1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine

1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine (PubChem CID 141113292) has the molecular formula C28H63N5 and a molecular weight of 469.85 g/mol. Its IUPAC name is 1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine.

Molecular Properties

Compound Name1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine
PubChem CID141113292
Molecular FormulaC28H63N5
Molecular Weight469.85 g/mol
Exact Mass469.51
IUPAC Name1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine
SMILESCCCCCC(CCCNCC)(CCNCC)N(CCCCCNCC)CCCCNCC
InChIInChI=1S/C28H63N5/c1-6-11-13-19-28(21-25-32-10-5,20-18-24-31-9-4)33(27-17-15-23-30-8-3)26-16-12-14-22-29-7-2/h29-32H,6-27H2,1-5H3
InChIKeyTWHIVQWHLRATAY-UHFFFAOYSA-N
XLogP5.17
TPSA51.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.85
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

21-nonyl-N,N-dipropylhentetracontan-21-amine
CID 155011902
N-ethyl-5,5-dimethyldodecan-1-amine
CID 139313220
N-ethyltetradecan-1-amine;hydrochloride
CID 174740266
ethane;N-ethylhexan-1-amine
CID 143229911
N,N,5-tributylnonan-5-amine
CID 175088572
N-ethyloctan-1-amine;hydrate;hydrobromide
CID 174973287
N-ethyl-N'-hexylethane-1,2-diamine
CID 7171940
lithium;N-ethylhexan-1-amine;hydride
CID 174419930
N-ethyl-N'-hexadecylpropane-1,3-diamine
CID 46736046
N-ethyl-N'-octadecylpropane-1,3-diamine
CID 175605866
2-[19-(2-aminoethyl)heptatriacontan-19-yl-(2-hydroxyethyl)amino]ethanol
CID 87653740
N'-butyl-N-ethylnonane-1,9-diamine
CID 138750457

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine?
The IUPAC name of 1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine (CID 141113292) is 1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine.
What is the SMILES notation for 1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine?
The canonical SMILES for 1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine is CCCCCC(CCCNCC)(CCNCC)N(CCCCCNCC)CCCCNCC.
What is the InChIKey of 1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine?
The InChIKey is TWHIVQWHLRATAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H63N5/c1-6-11-13-19-28(21-25-32-10-5,20-18-24-31-9-4)33(27-17-15-23-30-8-3)26-16-12-14-22-29-7-2/h29-32H,6-27H2,1-5H3.
What are the key properties of 1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine?
1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine has a molecular weight of 469.85 g/mol, XLogP of 5.17, 27 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,6-N-diethyl-3-N-[4-(ethylamino)butyl]-3-N-[5-(ethylamino)pentyl]-3-pentylhexane-1,3,6-triamine is sourced from PubChem (CID 141113292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).