N,N-dimethyltetracontan-19-amine

C42H87N — CID 45382230

IUPACN,N-dimethyltetracontan-19-amine
SMILESCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)N(C)C
InChIInChI=1S/C42H87N/c1-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-42(43(3)4)40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-2/h42H,5-41H2,1-4H3
InChIKeyNCZJHDUMSVIQFF-UHFFFAOYSA-N
MW606.17 g/mol
LogP15.39
Rot. Bonds38

About N,N-dimethyltetracontan-19-amine

N,N-dimethyltetracontan-19-amine (PubChem CID 45382230) has the molecular formula C42H87N and a molecular weight of 606.17 g/mol. Its IUPAC name is N,N-dimethyltetracontan-19-amine.

Molecular Properties

Compound NameN,N-dimethyltetracontan-19-amine
PubChem CID45382230
Molecular FormulaC42H87N
Molecular Weight606.17 g/mol
Exact Mass605.68
IUPAC NameN,N-dimethyltetracontan-19-amine
SMILESCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)N(C)C
InChIInChI=1S/C42H87N/c1-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-42(43(3)4)40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-2/h42H,5-41H2,1-4H3
InChIKeyNCZJHDUMSVIQFF-UHFFFAOYSA-N
XLogP15.39
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.17
LogP ≤ 515.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801
N,N-dimethylicosan-7-amine;hydrobromide
CID 173410689
N,N-dimethylpentadecan-8-amine;hydrobromide
CID 173437553
N,N-dimethylicosan-5-amine
CID 19862397
N,N-dimethyltetracos-17-en-9-amine
CID 123150200
1-chloro-N,N-dimethylheptadecan-6-amine;hydrobromide
CID 173305145
16-bromo-N,N-dimethylhexadecan-8-amine;hydrobromide
CID 175431925
(Z)-N,N-dimethyltetratriacont-25-en-17-amine
CID 87229276
(Z,10R)-N,N-dimethylnonacos-17-en-10-amine
CID 126711357
N,N-dimethyldotriacont-24-en-10-amine
CID 175230423
1-N,1-N,13-N,13-N-tetramethylheptadecane-1,13-diamine
CID 91061045
N,N-dimethyl-21-[(1S,2R)-2-octylcyclopropyl]henicosan-10-amine
CID 56944623

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyltetracontan-19-amine?
The IUPAC name of N,N-dimethyltetracontan-19-amine (CID 45382230) is N,N-dimethyltetracontan-19-amine.
What is the SMILES notation for N,N-dimethyltetracontan-19-amine?
The canonical SMILES for N,N-dimethyltetracontan-19-amine is CCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)N(C)C.
What is the InChIKey of N,N-dimethyltetracontan-19-amine?
The InChIKey is NCZJHDUMSVIQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H87N/c1-5-7-9-11-13-15-17-19-21-23-24-25-27-29-31-33-35-37-39-41-42(43(3)4)40-38-36-34-32-30-28-26-22-20-18-16-14-12-10-8-6-2/h42H,5-41H2,1-4H3.
What are the key properties of N,N-dimethyltetracontan-19-amine?
N,N-dimethyltetracontan-19-amine has a molecular weight of 606.17 g/mol, XLogP of 15.39, 38 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyltetracontan-19-amine is sourced from PubChem (CID 45382230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).