N-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine

C46H85NO — CID 134388035

IUPACN-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine
SMILESCCCCC/C=C/C=C/CCCCCCCOC(CNCC1=CC=CCC1)C(C)CCCCCCCCCC(C)CC(C)CCCCC
InChIInChI=1S/C46H85NO/c1-6-8-10-11-12-13-14-15-16-17-18-22-25-32-38-48-46(41-47-40-45-36-30-26-31-37-45)44(5)35-29-24-21-19-20-23-28-34-43(4)39-42(3)33-27-9-7-2/h12-15,26,30,36,42-44,46-47H,6-11,16-25,27-29,31-35,37-41H2,1-5H3/b13-12+,15-14+
InChIKeyIKYVNAYTLLBEPN-SQIWNDBBSA-N
MW668.19 g/mol
LogP14.66
Rot. Bonds35

About N-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine

N-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine (PubChem CID 134388035) has the molecular formula C46H85NO and a molecular weight of 668.19 g/mol. Its IUPAC name is N-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine.

Molecular Properties

Compound NameN-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine
PubChem CID134388035
Molecular FormulaC46H85NO
Molecular Weight668.19 g/mol
Exact Mass667.66
IUPAC NameN-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine
SMILESCCCCC/C=C/C=C/CCCCCCCOC(CNCC1=CC=CCC1)C(C)CCCCCCCCCC(C)CC(C)CCCCC
InChIInChI=1S/C46H85NO/c1-6-8-10-11-12-13-14-15-16-17-18-22-25-32-38-48-46(41-47-40-45-36-30-26-31-37-45)44(5)35-29-24-21-19-20-23-28-34-43(4)39-42(3)33-27-9-7-2/h12-15,26,30,36,42-44,46-47H,6-11,16-25,27-29,31-35,37-41H2,1-5H3/b13-12+,15-14+
InChIKeyIKYVNAYTLLBEPN-SQIWNDBBSA-N
XLogP14.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.19
LogP ≤ 514.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine?
The IUPAC name of N-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine (CID 134388035) is N-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine.
What is the SMILES notation for N-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine?
The canonical SMILES for N-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine is CCCCC/C=C/C=C/CCCCCCCOC(CNCC1=CC=CCC1)C(C)CCCCCCCCCC(C)CC(C)CCCCC.
What is the InChIKey of N-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine?
The InChIKey is IKYVNAYTLLBEPN-SQIWNDBBSA-N. The full InChI is InChI=1S/C46H85NO/c1-6-8-10-11-12-13-14-15-16-17-18-22-25-32-38-48-46(41-47-40-45-36-30-26-31-37-45)44(5)35-29-24-21-19-20-23-28-34-43(4)39-42(3)33-27-9-7-2/h12-15,26,30,36,42-44,46-47H,6-11,16-25,27-29,31-35,37-41H2,1-5H3/b13-12+,15-14+.
What are the key properties of N-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine?
N-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine has a molecular weight of 668.19 g/mol, XLogP of 14.66, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexa-1,3-dien-1-ylmethyl)-2-[(8E,10E)-hexadeca-8,10-dienoxy]-3,13,15-trimethylicosan-1-amine is sourced from PubChem (CID 134388035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).