N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine

C50H99N — CID 170071949

IUPACN,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine
SMILESC=C(CCCCCCCC(CCCCCCCC(=C)CCCC(CCCCC)CCCCC)CN(C)C)CCCC(CCCCC)CCCCC
InChIInChI=1S/C50H99N/c1-9-13-23-37-48(38-24-14-10-2)43-31-35-46(5)33-27-19-17-21-29-41-50(45-51(7)8)42-30-22-18-20-28-34-47(6)36-32-44-49(39-25-15-11-3)40-26-16-12-4/h48-50H,5-6,9-45H2,1-4,7-8H3
InChIKeyKEQPDVFBOQCGLU-UHFFFAOYSA-N
MW714.35 g/mol
LogP17.63
Rot. Bonds42

About N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine

N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine (PubChem CID 170071949) has the molecular formula C50H99N and a molecular weight of 714.35 g/mol. Its IUPAC name is N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine
PubChem CID170071949
Molecular FormulaC50H99N
Molecular Weight714.35 g/mol
Exact Mass713.78
IUPAC NameN,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine
SMILESC=C(CCCCCCCC(CCCCCCCC(=C)CCCC(CCCCC)CCCCC)CN(C)C)CCCC(CCCCC)CCCCC
InChIInChI=1S/C50H99N/c1-9-13-23-37-48(38-24-14-10-2)43-31-35-46(5)33-27-19-17-21-29-41-50(45-51(7)8)42-30-22-18-20-28-34-47(6)36-32-44-49(39-25-15-11-3)40-26-16-12-4/h48-50H,5-6,9-45H2,1-4,7-8H3
InChIKeyKEQPDVFBOQCGLU-UHFFFAOYSA-N
XLogP17.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds42
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.35
LogP ≤ 517.63
H-Bond Donors ≤ 50
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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Related Compounds

N,N-dimethyl-2-octyldodecan-1-amine
CID 21291112
N,N-dimethyl-2-nonylhenicosan-1-amine
CID 175192311
5-dodecyl-N,N-dimethyl-9,15-dimethylidene-12-propylpentacosan-1-amine
CID 166716171
14-ethyl-11-methylideneoctacosane
CID 142291477
11-hexyl-N-(9-hexylheptadecyl)-8-methylidene-N-propylnonadecan-1-amine
CID 170077856
1-[3,5-bis(9-hexyl-3-methylidenepentadecyl)phenyl]-N,N-dimethylmethanamine
CID 146359603
2-ethyl-N,N-dimethylundecan-1-amine
CID 87794341
6-methylidenedodecane
CID 21453027
6-methylidenetetradecane
CID 21477883
2-methyl-5-methylideneundecane
CID 54320712
17-methylidenetricosan-9-amine
CID 129036120
19-methylideneheptatriacontane;titanium
CID 174477367

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine?
The IUPAC name of N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine (CID 170071949) is N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine.
What is the SMILES notation for N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine?
The canonical SMILES for N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine is C=C(CCCCCCCC(CCCCCCCC(=C)CCCC(CCCCC)CCCCC)CN(C)C)CCCC(CCCCC)CCCCC.
What is the InChIKey of N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine?
The InChIKey is KEQPDVFBOQCGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H99N/c1-9-13-23-37-48(38-24-14-10-2)43-31-35-46(5)33-27-19-17-21-29-41-50(45-51(7)8)42-30-22-18-20-28-34-47(6)36-32-44-49(39-25-15-11-3)40-26-16-12-4/h48-50H,5-6,9-45H2,1-4,7-8H3.
What are the key properties of N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine?
N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine has a molecular weight of 714.35 g/mol, XLogP of 17.63, 42 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-10-methylidene-2-(8-methylidene-12-pentylheptadecyl)-14-pentylnonadecan-1-amine is sourced from PubChem (CID 170071949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).