3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine

C32H69N5 — CID 58260312

IUPAC3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine
SMILESCCCCCCCCCCCCCC1CC(CCCN)NCCCN(C)CCCCN(C)CCCN1C
InChIInChI=1S/C32H69N5/c1-5-6-7-8-9-10-11-12-13-14-15-22-32-30-31(21-18-23-33)34-24-19-27-35(2)25-16-17-26-36(3)28-20-29-37(32)4/h31-32,34H,5-30,33H2,1-4H3
InChIKeyQKVIVIIVERIYTP-UHFFFAOYSA-N
MW523.94 g/mol
LogP6.51
Rot. Bonds15

About 3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine

3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine (PubChem CID 58260312) has the molecular formula C32H69N5 and a molecular weight of 523.94 g/mol. Its IUPAC name is 3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine.

Molecular Properties

Compound Name3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine
PubChem CID58260312
Molecular FormulaC32H69N5
Molecular Weight523.94 g/mol
Exact Mass523.56
IUPAC Name3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine
SMILESCCCCCCCCCCCCCC1CC(CCCN)NCCCN(C)CCCCN(C)CCCN1C
InChIInChI=1S/C32H69N5/c1-5-6-7-8-9-10-11-12-13-14-15-22-32-30-31(21-18-23-33)34-24-19-27-35(2)25-16-17-26-36(3)28-20-29-37(32)4/h31-32,34H,5-30,33H2,1-4H3
InChIKeyQKVIVIIVERIYTP-UHFFFAOYSA-N
XLogP6.51
TPSA47.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.94
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine?
The IUPAC name of 3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine (CID 58260312) is 3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine.
What is the SMILES notation for 3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine?
The canonical SMILES for 3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine is CCCCCCCCCCCCCC1CC(CCCN)NCCCN(C)CCCCN(C)CCCN1C.
What is the InChIKey of 3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine?
The InChIKey is QKVIVIIVERIYTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H69N5/c1-5-6-7-8-9-10-11-12-13-14-15-22-32-30-31(21-18-23-33)34-24-19-27-35(2)25-16-17-26-36(3)28-20-29-37(32)4/h31-32,34H,5-30,33H2,1-4H3.
What are the key properties of 3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine?
3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine has a molecular weight of 523.94 g/mol, XLogP of 6.51, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadec-6-yl)propan-1-amine is sourced from PubChem (CID 58260312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).