N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine

C34H43NO — CID 54570377

IUPACN-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine
SMILESCCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)CCCCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H43NO/c1-6-32(28-18-19-29-23-27-14-10-11-15-30(27)25-36-33(29)24-28)35(5)22-12-8-7-9-13-26-16-20-31(21-17-26)34(2,3)4/h10-11,14-21,23-24H,6-9,12-13,22,25H2,1-5H3
InChIKeyZWVGIEFZRNIZIA-UHFFFAOYSA-N
MW481.72 g/mol
LogP6.96
Rot. Bonds9

About N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine

N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine (PubChem CID 54570377) has the molecular formula C34H43NO and a molecular weight of 481.72 g/mol. Its IUPAC name is N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine.

Molecular Properties

Compound NameN-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine
PubChem CID54570377
Molecular FormulaC34H43NO
Molecular Weight481.72 g/mol
Exact Mass481.33
IUPAC NameN-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine
SMILESCCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)CCCCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H43NO/c1-6-32(28-18-19-29-23-27-14-10-11-15-30(27)25-36-33(29)24-28)35(5)22-12-8-7-9-13-26-16-20-31(21-17-26)34(2,3)4/h10-11,14-21,23-24H,6-9,12-13,22,25H2,1-5H3
InChIKeyZWVGIEFZRNIZIA-UHFFFAOYSA-N
XLogP6.96
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine?
The IUPAC name of N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine (CID 54570377) is N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine.
What is the SMILES notation for N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine?
The canonical SMILES for N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine is CCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)CCCCCCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine?
The InChIKey is ZWVGIEFZRNIZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43NO/c1-6-32(28-18-19-29-23-27-14-10-11-15-30(27)25-36-33(29)24-28)35(5)22-12-8-7-9-13-26-16-20-31(21-17-26)34(2,3)4/h10-11,14-21,23-24H,6-9,12-13,22,25H2,1-5H3.
What are the key properties of N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine?
N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine has a molecular weight of 481.72 g/mol, XLogP of 6.96, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine is sourced from PubChem (CID 54570377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).