N-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine

C38H78N2 — CID 170250372

IUPACN-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine
SMILESCCCCCCCC(CCCCCC)CN(C)C1CCC(CNC(CCCCCCC)CCCCCCC)CC1
InChIInChI=1S/C38H78N2/c1-6-10-14-18-22-26-36(25-21-17-13-9-4)34-40(5)38-31-29-35(30-32-38)33-39-37(27-23-19-15-11-7-2)28-24-20-16-12-8-3/h35-39H,6-34H2,1-5H3
InChIKeyAWJWVYQWVLIVLR-UHFFFAOYSA-N
MW563.06 g/mol
LogP12.10
Rot. Bonds29

About N-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine

N-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine (PubChem CID 170250372) has the molecular formula C38H78N2 and a molecular weight of 563.06 g/mol. Its IUPAC name is N-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine.

Molecular Properties

Compound NameN-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine
PubChem CID170250372
Molecular FormulaC38H78N2
Molecular Weight563.06 g/mol
Exact Mass562.62
IUPAC NameN-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine
SMILESCCCCCCCC(CCCCCC)CN(C)C1CCC(CNC(CCCCCCC)CCCCCCC)CC1
InChIInChI=1S/C38H78N2/c1-6-10-14-18-22-26-36(25-21-17-13-9-4)34-40(5)38-31-29-35(30-32-38)33-39-37(27-23-19-15-11-7-2)28-24-20-16-12-8-3/h35-39H,6-34H2,1-5H3
InChIKeyAWJWVYQWVLIVLR-UHFFFAOYSA-N
XLogP12.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.06
LogP ≤ 512.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine with MolForge

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Related Compounds

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CID 175192311
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CID 79089113

Frequently Asked Questions

What is the IUPAC name of N-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine?
The IUPAC name of N-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine (CID 170250372) is N-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine.
What is the SMILES notation for N-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine?
The canonical SMILES for N-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine is CCCCCCCC(CCCCCC)CN(C)C1CCC(CNC(CCCCCCC)CCCCCCC)CC1.
What is the InChIKey of N-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine?
The InChIKey is AWJWVYQWVLIVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H78N2/c1-6-10-14-18-22-26-36(25-21-17-13-9-4)34-40(5)38-31-29-35(30-32-38)33-39-37(27-23-19-15-11-7-2)28-24-20-16-12-8-3/h35-39H,6-34H2,1-5H3.
What are the key properties of N-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine?
N-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine has a molecular weight of 563.06 g/mol, XLogP of 12.10, 29 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hexylnonyl)-N-methyl-4-[(pentadecan-8-ylamino)methyl]cyclohexan-1-amine is sourced from PubChem (CID 170250372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).