2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene

C38H74N2 — CID 57243856

IUPAC2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene
SMILESCC(C)CCC1CCCCCCCCN(N2CCCCCCCC=CCCCCCCC2C)CCCCCCC1
InChIInChI=1S/C38H74N2/c1-36(2)31-32-38-29-23-17-12-14-19-25-33-39(34-26-20-15-18-24-30-38)40-35-27-21-13-10-8-6-4-5-7-9-11-16-22-28-37(40)3/h4-5,36-38H,6-35H2,1-3H3
InChIKeyMHPOVHCTEYFIJA-UHFFFAOYSA-N
MW559.02 g/mol
LogP12.28
Rot. Bonds4

About 2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene

2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene (PubChem CID 57243856) has the molecular formula C38H74N2 and a molecular weight of 559.02 g/mol. Its IUPAC name is 2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene.

Molecular Properties

Compound Name2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene
PubChem CID57243856
Molecular FormulaC38H74N2
Molecular Weight559.02 g/mol
Exact Mass558.59
IUPAC Name2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene
SMILESCC(C)CCC1CCCCCCCCN(N2CCCCCCCC=CCCCCCCC2C)CCCCCCC1
InChIInChI=1S/C38H74N2/c1-36(2)31-32-38-29-23-17-12-14-19-25-33-39(34-26-20-15-18-24-30-38)40-35-27-21-13-10-8-6-4-5-7-9-11-16-22-28-37(40)3/h4-5,36-38H,6-35H2,1-3H3
InChIKeyMHPOVHCTEYFIJA-UHFFFAOYSA-N
XLogP12.28
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.02
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 56944530
(13Z,16Z)-N,N-dimethyl-3-nonyldocosa-13,16-dien-1-amine
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CID 57088456
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CID 57094503

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene?
The IUPAC name of 2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene (CID 57243856) is 2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene.
What is the SMILES notation for 2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene?
The canonical SMILES for 2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene is CC(C)CCC1CCCCCCCCN(N2CCCCCCCC=CCCCCCCC2C)CCCCCCC1.
What is the InChIKey of 2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene?
The InChIKey is MHPOVHCTEYFIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74N2/c1-36(2)31-32-38-29-23-17-12-14-19-25-33-39(34-26-20-15-18-24-30-38)40-35-27-21-13-10-8-6-4-5-7-9-11-16-22-28-37(40)3/h4-5,36-38H,6-35H2,1-3H3.
What are the key properties of 2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene?
2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene has a molecular weight of 559.02 g/mol, XLogP of 12.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[9-(3-methylbutyl)-azacycloheptadec-1-yl]-1-azacycloheptadec-9-ene is sourced from PubChem (CID 57243856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).