1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine

C46H94N2 — CID 150612196

IUPAC1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine
SMILESCCCCCCCCCCC(N)(CCCCC)CC(CCCCCCCCCC)(CCCCCCCCCC)CC(N)C1CCCCC1
InChIInChI=1S/C46H94N2/c1-5-9-13-16-19-22-25-32-37-45(38-33-26-23-20-17-14-10-6-2,41-44(47)43-35-29-28-30-36-43)42-46(48,39-31-12-8-4)40-34-27-24-21-18-15-11-7-3/h43-44H,5-42,47-48H2,1-4H3
InChIKeyIUDGUBRAPKBFON-UHFFFAOYSA-N
MW675.27 g/mol
LogP15.53
Rot. Bonds36

About 1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine

1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine (PubChem CID 150612196) has the molecular formula C46H94N2 and a molecular weight of 675.27 g/mol. Its IUPAC name is 1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine.

Molecular Properties

Compound Name1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine
PubChem CID150612196
Molecular FormulaC46H94N2
Molecular Weight675.27 g/mol
Exact Mass674.74
IUPAC Name1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine
SMILESCCCCCCCCCCC(N)(CCCCC)CC(CCCCCCCCCC)(CCCCCCCCCC)CC(N)C1CCCCC1
InChIInChI=1S/C46H94N2/c1-5-9-13-16-19-22-25-32-37-45(38-33-26-23-20-17-14-10-6-2,41-44(47)43-35-29-28-30-36-43)42-46(48,39-31-12-8-4)40-34-27-24-21-18-15-11-7-3/h43-44H,5-42,47-48H2,1-4H3
InChIKeyIUDGUBRAPKBFON-UHFFFAOYSA-N
XLogP15.53
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.27
LogP ≤ 515.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptylheptan-1-amine
CID 65399314
1-cyclopentyl-10-methyltetradecane-1,10-diamine
CID 57080271
1-cyclobutylnonan-1-amine
CID 64986616
(1S)-1-cyclohexyl-3,3-dimethylbutan-1-amine
CID 130039908
(1R)-1-cyclopentylpentan-1-amine
CID 55292231
11-decylhenicosan-11-amine
CID 19847882
7-hexylpentadecan-7-amine;hydrochloride
CID 173241489
5-butylhexadecan-5-amine
CID 22244897
12-undecyltricosan-12-amine;hydrate
CID 173445536
9-heptylheptadecan-9-amine;hydrochloride
CID 173435584
15-tetradecylnonacosan-15-amine;hydrochloride
CID 173325035
10-nonylnonadecan-10-amine;hydroiodide
CID 173404185

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine?
The IUPAC name of 1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine (CID 150612196) is 1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine.
What is the SMILES notation for 1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine?
The canonical SMILES for 1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine is CCCCCCCCCCC(N)(CCCCC)CC(CCCCCCCCCC)(CCCCCCCCCC)CC(N)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine?
The InChIKey is IUDGUBRAPKBFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H94N2/c1-5-9-13-16-19-22-25-32-37-45(38-33-26-23-20-17-14-10-6-2,41-44(47)43-35-29-28-30-36-43)42-46(48,39-31-12-8-4)40-34-27-24-21-18-15-11-7-3/h43-44H,5-42,47-48H2,1-4H3.
What are the key properties of 1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine?
1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine has a molecular weight of 675.27 g/mol, XLogP of 15.53, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3,3-didecyl-5-pentylpentadecane-1,5-diamine is sourced from PubChem (CID 150612196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).