4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine

C35H69N — CID 139325687

IUPAC4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine
SMILESCCCCCC(C)C(CCC)CC(CC)C(C(C)C)C(C)NCCCC(C1=CC(C)CCC1)C(C)C
InChIInChI=1S/C35H69N/c1-11-14-15-20-29(9)32(18-12-2)25-31(13-3)35(27(6)7)30(10)36-23-17-22-34(26(4)5)33-21-16-19-28(8)24-33/h24,26-32,34-36H,11-23,25H2,1-10H3
InChIKeyKNTBZEQRBNPOHB-UHFFFAOYSA-N
MW503.94 g/mol
LogP11.08
Rot. Bonds20

About 4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine

4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine (PubChem CID 139325687) has the molecular formula C35H69N and a molecular weight of 503.94 g/mol. Its IUPAC name is 4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine.

Molecular Properties

Compound Name4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine
PubChem CID139325687
Molecular FormulaC35H69N
Molecular Weight503.94 g/mol
Exact Mass503.54
IUPAC Name4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine
SMILESCCCCCC(C)C(CCC)CC(CC)C(C(C)C)C(C)NCCCC(C1=CC(C)CCC1)C(C)C
InChIInChI=1S/C35H69N/c1-11-14-15-20-29(9)32(18-12-2)25-31(13-3)35(27(6)7)30(10)36-23-17-22-34(26(4)5)33-21-16-19-28(8)24-33/h24,26-32,34-36H,11-23,25H2,1-10H3
InChIKeyKNTBZEQRBNPOHB-UHFFFAOYSA-N
XLogP11.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.94
LogP ≤ 511.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine?
The IUPAC name of 4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine (CID 139325687) is 4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine.
What is the SMILES notation for 4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine?
The canonical SMILES for 4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine is CCCCCC(C)C(CCC)CC(CC)C(C(C)C)C(C)NCCCC(C1=CC(C)CCC1)C(C)C.
What is the InChIKey of 4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine?
The InChIKey is KNTBZEQRBNPOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N/c1-11-14-15-20-29(9)32(18-12-2)25-31(13-3)35(27(6)7)30(10)36-23-17-22-34(26(4)5)33-21-16-19-28(8)24-33/h24,26-32,34-36H,11-23,25H2,1-10H3.
What are the key properties of 4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine?
4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine has a molecular weight of 503.94 g/mol, XLogP of 11.08, 20 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-methyl-N-[5-methyl-4-(3-methylcyclohexen-1-yl)hexyl]-3-propan-2-yl-6-propyldodecan-2-amine is sourced from PubChem (CID 139325687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).