N-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine

C46H93N — CID 126747827

IUPACN-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine
SMILESC=C(NCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCC)C(C)(C)CC
InChIInChI=1S/C46H93N/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-45(43-47-44(4)46(5,6)9-3)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h45,47H,4,7-43H2,1-3,5-6H3
InChIKeyXZHLIMLSUPDNHA-UHFFFAOYSA-N
MW660.26 g/mol
LogP16.84
Rot. Bonds40

About N-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine

N-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine (PubChem CID 126747827) has the molecular formula C46H93N and a molecular weight of 660.26 g/mol. Its IUPAC name is N-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine.

Molecular Properties

Compound NameN-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine
PubChem CID126747827
Molecular FormulaC46H93N
Molecular Weight660.26 g/mol
Exact Mass659.73
IUPAC NameN-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine
SMILESC=C(NCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCC)C(C)(C)CC
InChIInChI=1S/C46H93N/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-45(43-47-44(4)46(5,6)9-3)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h45,47H,4,7-43H2,1-3,5-6H3
InChIKeyXZHLIMLSUPDNHA-UHFFFAOYSA-N
XLogP16.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.26
LogP ≤ 516.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine?
The IUPAC name of N-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine (CID 126747827) is N-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine.
What is the SMILES notation for N-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine?
The canonical SMILES for N-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine is C=C(NCC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCC)C(C)(C)CC.
What is the InChIKey of N-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine?
The InChIKey is XZHLIMLSUPDNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H93N/c1-7-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-45(43-47-44(4)46(5,6)9-3)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-8-2/h45,47H,4,7-43H2,1-3,5-6H3.
What are the key properties of N-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine?
N-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine has a molecular weight of 660.26 g/mol, XLogP of 16.84, 40 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylpent-1-en-2-yl)-2-octadecylhenicosan-1-amine is sourced from PubChem (CID 126747827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).