7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine

C40H72N2 — CID 90953628

IUPAC7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine
SMILES[H]/N=C1\C=C(CC)CC(C2CCCCC(CC)C(C)(C(CC)(CCC)CCCCC)C(C)C2)N=C1C1CCCCCCC1
InChIInChI=1S/C40H72N2/c1-8-13-21-27-40(12-5,26-9-2)39(7)31(6)28-34(24-19-20-25-35(39)11-4)37-30-32(10-3)29-36(41)38(42-37)33-22-17-15-14-16-18-23-33/h29,31,33-35,37,41H,8-28,30H2,1-7H3/b41-36+
InChIKeyCVSSLFLIGMBWAY-JWBCNFBXSA-N
MW581.03 g/mol
LogP12.94
Rot. Bonds12

About 7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine

7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine (PubChem CID 90953628) has the molecular formula C40H72N2 and a molecular weight of 581.03 g/mol. Its IUPAC name is 7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine.

Molecular Properties

Compound Name7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine
PubChem CID90953628
Molecular FormulaC40H72N2
Molecular Weight581.03 g/mol
Exact Mass580.57
IUPAC Name7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine
SMILES[H]/N=C1\C=C(CC)CC(C2CCCCC(CC)C(C)(C(CC)(CCC)CCCCC)C(C)C2)N=C1C1CCCCCCC1
InChIInChI=1S/C40H72N2/c1-8-13-21-27-40(12-5,26-9-2)39(7)31(6)28-34(24-19-20-25-35(39)11-4)37-30-32(10-3)29-36(41)38(42-37)33-22-17-15-14-16-18-23-33/h29,31,33-35,37,41H,8-28,30H2,1-7H3/b41-36+
InChIKeyCVSSLFLIGMBWAY-JWBCNFBXSA-N
XLogP12.94
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.03
LogP ≤ 512.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(7-ethyl-4,7-dimethylcycloundecyl)-N-[2-imino-1-(3-propan-2-ylcyclopentyl)propyl]-3-methylpent-2-en-1-imine
CID 91610715

Frequently Asked Questions

What is the IUPAC name of 7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine?
The IUPAC name of 7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine (CID 90953628) is 7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine.
What is the SMILES notation for 7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine?
The canonical SMILES for 7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine is [H]/N=C1\C=C(CC)CC(C2CCCCC(CC)C(C)(C(CC)(CCC)CCCCC)C(C)C2)N=C1C1CCCCCCC1.
What is the InChIKey of 7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine?
The InChIKey is CVSSLFLIGMBWAY-JWBCNFBXSA-N. The full InChI is InChI=1S/C40H72N2/c1-8-13-21-27-40(12-5,26-9-2)39(7)31(6)28-34(24-19-20-25-35(39)11-4)37-30-32(10-3)29-36(41)38(42-37)33-22-17-15-14-16-18-23-33/h29,31,33-35,37,41H,8-28,30H2,1-7H3/b41-36+.
What are the key properties of 7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine?
7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine has a molecular weight of 581.03 g/mol, XLogP of 12.94, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclooctyl-4-ethyl-2-[5-ethyl-4-(4-ethylnonan-4-yl)-3,4-dimethylcyclononyl]-2,3-dihydroazepin-6-imine is sourced from PubChem (CID 90953628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).