N'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine

C30H47N3 — CID 166691469

IUPACN'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine
SMILESCC(C)=CCCC(C)=CCn1cc(C(CCNCCCN)C2CCCCC2)c2ccccc21
InChIInChI=1S/C30H47N3/c1-24(2)11-9-12-25(3)18-22-33-23-29(28-15-7-8-16-30(28)33)27(17-21-32-20-10-19-31)26-13-5-4-6-14-26/h7-8,11,15-16,18,23,26-27,32H,4-6,9-10,12-14,17,19-22,31H2,1-3H3
InChIKeyPXMAHFHOHOULSY-UHFFFAOYSA-N
MW449.73 g/mol
LogP7.33
Rot. Bonds13

About N'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine

N'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine (PubChem CID 166691469) has the molecular formula C30H47N3 and a molecular weight of 449.73 g/mol. Its IUPAC name is N'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine
PubChem CID166691469
Molecular FormulaC30H47N3
Molecular Weight449.73 g/mol
Exact Mass449.38
IUPAC NameN'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine
SMILESCC(C)=CCCC(C)=CCn1cc(C(CCNCCCN)C2CCCCC2)c2ccccc21
InChIInChI=1S/C30H47N3/c1-24(2)11-9-12-25(3)18-22-33-23-29(28-15-7-8-16-30(28)33)27(17-21-32-20-10-19-31)26-13-5-4-6-14-26/h7-8,11,15-16,18,23,26-27,32H,4-6,9-10,12-14,17,19-22,31H2,1-3H3
InChIKeyPXMAHFHOHOULSY-UHFFFAOYSA-N
XLogP7.33
TPSA42.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.73
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine?
The IUPAC name of N'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine (CID 166691469) is N'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine.
What is the SMILES notation for N'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine?
The canonical SMILES for N'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine is CC(C)=CCCC(C)=CCn1cc(C(CCNCCCN)C2CCCCC2)c2ccccc21.
What is the InChIKey of N'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine?
The InChIKey is PXMAHFHOHOULSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N3/c1-24(2)11-9-12-25(3)18-22-33-23-29(28-15-7-8-16-30(28)33)27(17-21-32-20-10-19-31)26-13-5-4-6-14-26/h7-8,11,15-16,18,23,26-27,32H,4-6,9-10,12-14,17,19-22,31H2,1-3H3.
What are the key properties of N'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine?
N'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine has a molecular weight of 449.73 g/mol, XLogP of 7.33, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-cyclohexyl-3-[1-(3,7-dimethylocta-2,6-dienyl)indol-3-yl]propyl]propane-1,3-diamine is sourced from PubChem (CID 166691469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).