13-(chloromethyl)pentacosane;N,N-dimethylmethanamine

C29H62ClN — CID 87988252

IUPAC13-(chloromethyl)pentacosane;N,N-dimethylmethanamine
SMILESCCCCCCCCCCCCC(CCl)CCCCCCCCCCCC.CN(C)C
InChIInChI=1S/C26H53Cl.C3H9N/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27)24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h26H,3-25H2,1-2H3;1-3H3
InChIKeyNPLQNHLNLXVFMI-UHFFFAOYSA-N
MW460.28 g/mol
LogP10.64
Rot. Bonds23

About 13-(chloromethyl)pentacosane;N,N-dimethylmethanamine

13-(chloromethyl)pentacosane;N,N-dimethylmethanamine (PubChem CID 87988252) has the molecular formula C29H62ClN and a molecular weight of 460.28 g/mol. Its IUPAC name is 13-(chloromethyl)pentacosane;N,N-dimethylmethanamine.

Molecular Properties

Compound Name13-(chloromethyl)pentacosane;N,N-dimethylmethanamine
PubChem CID87988252
Molecular FormulaC29H62ClN
Molecular Weight460.28 g/mol
Exact Mass459.46
IUPAC Name13-(chloromethyl)pentacosane;N,N-dimethylmethanamine
SMILESCCCCCCCCCCCCC(CCl)CCCCCCCCCCCC.CN(C)C
InChIInChI=1S/C26H53Cl.C3H9N/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27)24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h26H,3-25H2,1-2H3;1-3H3
InChIKeyNPLQNHLNLXVFMI-UHFFFAOYSA-N
XLogP10.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.28
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)tridecane
CID 66033644
1-chloro-2-(chloromethyl)undecane
CID 79448197
4-(chloromethyl)-2-methyltridecane
CID 66035866
6-pentyldocosane
CID 90762104
17-pentylhexatriacontane
CID 91327833
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423

Frequently Asked Questions

What is the IUPAC name of 13-(chloromethyl)pentacosane;N,N-dimethylmethanamine?
The IUPAC name of 13-(chloromethyl)pentacosane;N,N-dimethylmethanamine (CID 87988252) is 13-(chloromethyl)pentacosane;N,N-dimethylmethanamine.
What is the SMILES notation for 13-(chloromethyl)pentacosane;N,N-dimethylmethanamine?
The canonical SMILES for 13-(chloromethyl)pentacosane;N,N-dimethylmethanamine is CCCCCCCCCCCCC(CCl)CCCCCCCCCCCC.CN(C)C.
What is the InChIKey of 13-(chloromethyl)pentacosane;N,N-dimethylmethanamine?
The InChIKey is NPLQNHLNLXVFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53Cl.C3H9N/c1-3-5-7-9-11-13-15-17-19-21-23-26(25-27)24-22-20-18-16-14-12-10-8-6-4-2;1-4(2)3/h26H,3-25H2,1-2H3;1-3H3.
What are the key properties of 13-(chloromethyl)pentacosane;N,N-dimethylmethanamine?
13-(chloromethyl)pentacosane;N,N-dimethylmethanamine has a molecular weight of 460.28 g/mol, XLogP of 10.64, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(chloromethyl)pentacosane;N,N-dimethylmethanamine is sourced from PubChem (CID 87988252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).