2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine

C34H70N2 — CID 71002791

IUPAC2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine
SMILESCCCCCCCCCCCC(CN)N1CCCCCCCCCC(CCCCCCCCC)C1C
InChIInChI=1S/C34H70N2/c1-4-6-8-10-12-13-17-21-25-29-34(31-35)36-30-26-22-18-14-16-20-24-28-33(32(36)3)27-23-19-15-11-9-7-5-2/h32-34H,4-31,35H2,1-3H3
InChIKeyFSTNUTUGXFMSKZ-UHFFFAOYSA-N
MW506.95 g/mol
LogP10.82
Rot. Bonds20

About 2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine

2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine (PubChem CID 71002791) has the molecular formula C34H70N2 and a molecular weight of 506.95 g/mol. Its IUPAC name is 2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine.

Molecular Properties

Compound Name2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine
PubChem CID71002791
Molecular FormulaC34H70N2
Molecular Weight506.95 g/mol
Exact Mass506.55
IUPAC Name2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine
SMILESCCCCCCCCCCCC(CN)N1CCCCCCCCCC(CCCCCCCCC)C1C
InChIInChI=1S/C34H70N2/c1-4-6-8-10-12-13-17-21-25-29-34(31-35)36-30-26-22-18-14-16-20-24-28-33(32(36)3)27-23-19-15-11-9-7-5-2/h32-34H,4-31,35H2,1-3H3
InChIKeyFSTNUTUGXFMSKZ-UHFFFAOYSA-N
XLogP10.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.95
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine?
The IUPAC name of 2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine (CID 71002791) is 2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine.
What is the SMILES notation for 2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine?
The canonical SMILES for 2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine is CCCCCCCCCCCC(CN)N1CCCCCCCCCC(CCCCCCCCC)C1C.
What is the InChIKey of 2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine?
The InChIKey is FSTNUTUGXFMSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70N2/c1-4-6-8-10-12-13-17-21-25-29-34(31-35)36-30-26-22-18-14-16-20-24-28-33(32(36)3)27-23-19-15-11-9-7-5-2/h32-34H,4-31,35H2,1-3H3.
What are the key properties of 2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine?
2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine has a molecular weight of 506.95 g/mol, XLogP of 10.82, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-nonyl-azacyclododec-1-yl)tridecan-1-amine is sourced from PubChem (CID 71002791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).