N-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine

C34H70N2 — CID 170249867

IUPACN-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine
SMILESCCCCCCCC(CCCCCC)CN(C)C1CN(CCC(CCCCCC)CCCCCC)C1
InChIInChI=1S/C34H70N2/c1-6-10-14-18-22-26-33(25-21-17-13-9-4)29-35(5)34-30-36(31-34)28-27-32(23-19-15-11-7-2)24-20-16-12-8-3/h32-34H,6-31H2,1-5H3
InChIKeyPKEOYYFATUODRH-UHFFFAOYSA-N
MW506.95 g/mol
LogP10.50
Rot. Bonds27

About N-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine

N-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine (PubChem CID 170249867) has the molecular formula C34H70N2 and a molecular weight of 506.95 g/mol. Its IUPAC name is N-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine.

Molecular Properties

Compound NameN-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine
PubChem CID170249867
Molecular FormulaC34H70N2
Molecular Weight506.95 g/mol
Exact Mass506.55
IUPAC NameN-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine
SMILESCCCCCCCC(CCCCCC)CN(C)C1CN(CCC(CCCCCC)CCCCCC)C1
InChIInChI=1S/C34H70N2/c1-6-10-14-18-22-26-33(25-21-17-13-9-4)29-35(5)34-30-36(31-34)28-27-32(23-19-15-11-7-2)24-20-16-12-8-3/h32-34H,6-31H2,1-5H3
InChIKeyPKEOYYFATUODRH-UHFFFAOYSA-N
XLogP10.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.95
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hexyloctyl)-N-methyl-1-(4-methyloctyl)piperidin-4-amine
CID 166678849
1-(3-pentylundecyl)pyrrolidine
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1-(3-pentyldecyl)pyrrolidine
CID 130279619
1-methyl-4-(3-pentylnonyl)piperazine
CID 126576998
N,N-dimethyl-2-nonylhenicosan-1-amine
CID 175192311
N,N-dimethyl-2-octyldodecan-1-amine
CID 21291112
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
11-pentylheptacosane
CID 91575569

Frequently Asked Questions

What is the IUPAC name of N-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine?
The IUPAC name of N-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine (CID 170249867) is N-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine.
What is the SMILES notation for N-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine?
The canonical SMILES for N-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine is CCCCCCCC(CCCCCC)CN(C)C1CN(CCC(CCCCCC)CCCCCC)C1.
What is the InChIKey of N-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine?
The InChIKey is PKEOYYFATUODRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70N2/c1-6-10-14-18-22-26-33(25-21-17-13-9-4)29-35(5)34-30-36(31-34)28-27-32(23-19-15-11-7-2)24-20-16-12-8-3/h32-34H,6-31H2,1-5H3.
What are the key properties of N-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine?
N-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine has a molecular weight of 506.95 g/mol, XLogP of 10.50, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hexylnonyl)-1-(3-hexylnonyl)-N-methylazetidin-3-amine is sourced from PubChem (CID 170249867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).