N-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine

C45H82ClN — CID 174298014

IUPACN-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine
SMILESC=C(C)CCCCCCCCCCCCCCCCCCCCCCCCCCNC(=C)CCC(CC(=C)C(C)CC(=C)C)C(=C)Cl
InChIInChI=1S/C45H82ClN/c1-39(2)33-31-29-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-28-30-32-36-47-43(7)34-35-45(44(8)46)38-42(6)41(5)37-40(3)4/h41,45,47H,1,3,6-38H2,2,4-5H3
InChIKeyBKLCMCSAGAEIQZ-UHFFFAOYSA-N
MW672.61 g/mol
LogP16.12
Rot. Bonds37

About N-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine

N-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine (PubChem CID 174298014) has the molecular formula C45H82ClN and a molecular weight of 672.61 g/mol. Its IUPAC name is N-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine.

Molecular Properties

Compound NameN-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine
PubChem CID174298014
Molecular FormulaC45H82ClN
Molecular Weight672.61 g/mol
Exact Mass671.61
IUPAC NameN-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine
SMILESC=C(C)CCCCCCCCCCCCCCCCCCCCCCCCCCNC(=C)CCC(CC(=C)C(C)CC(=C)C)C(=C)Cl
InChIInChI=1S/C45H82ClN/c1-39(2)33-31-29-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-28-30-32-36-47-43(7)34-35-45(44(8)46)38-42(6)41(5)37-40(3)4/h41,45,47H,1,3,6-38H2,2,4-5H3
InChIKeyBKLCMCSAGAEIQZ-UHFFFAOYSA-N
XLogP16.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds37
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.61
LogP ≤ 516.12
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 N-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine?
The IUPAC name of N-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine (CID 174298014) is N-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine.
What is the SMILES notation for N-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine?
The canonical SMILES for N-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine is C=C(C)CCCCCCCCCCCCCCCCCCCCCCCCCCNC(=C)CCC(CC(=C)C(C)CC(=C)C)C(=C)Cl.
What is the InChIKey of N-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine?
The InChIKey is BKLCMCSAGAEIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82ClN/c1-39(2)33-31-29-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-28-30-32-36-47-43(7)34-35-45(44(8)46)38-42(6)41(5)37-40(3)4/h41,45,47H,1,3,6-38H2,2,4-5H3.
What are the key properties of N-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine?
N-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine has a molecular weight of 672.61 g/mol, XLogP of 16.12, 37 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1-chloroethenyl)-8,10-dimethyl-7-methylideneundeca-1,10-dien-2-yl]-27-methyloctacos-27-en-1-amine is sourced from PubChem (CID 174298014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).