(9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane

C38H76N2 — CID 67722436

IUPAC(9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane
SMILESCC(C)CCC1CCCCCCCCNCCCCCCC1.CC1CCCCCC/C=C/CCCCCCCN1
InChIInChI=1S/C21H43N.C17H33N/c1-20(2)16-17-21-14-10-6-3-4-8-12-18-22-19-13-9-5-7-11-15-21;1-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-17/h20-22H,3-19H2,1-2H3;2-3,17-18H,4-16H2,1H3/b;3-2+
InChIKeyIODWQVLUUGZUQR-ZPYUXNTASA-N
MW561.04 g/mol
LogP11.93
Rot. Bonds3

About (9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane

(9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane (PubChem CID 67722436) has the molecular formula C38H76N2 and a molecular weight of 561.04 g/mol. Its IUPAC name is (9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane.

Molecular Properties

Compound Name(9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane
PubChem CID67722436
Molecular FormulaC38H76N2
Molecular Weight561.04 g/mol
Exact Mass560.60
IUPAC Name(9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane
SMILESCC(C)CCC1CCCCCCCCNCCCCCCC1.CC1CCCCCC/C=C/CCCCCCCN1
InChIInChI=1S/C21H43N.C17H33N/c1-20(2)16-17-21-14-10-6-3-4-8-12-18-22-19-13-9-5-7-11-15-21;1-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-17/h20-22H,3-19H2,1-2H3;2-3,17-18H,4-16H2,1H3/b;3-2+
InChIKeyIODWQVLUUGZUQR-ZPYUXNTASA-N
XLogP11.93
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.04
LogP ≤ 511.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane?
The IUPAC name of (9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane (CID 67722436) is (9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane.
What is the SMILES notation for (9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane?
The canonical SMILES for (9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane is CC(C)CCC1CCCCCCCCNCCCCCCC1.CC1CCCCCC/C=C/CCCCCCCN1.
What is the InChIKey of (9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane?
The InChIKey is IODWQVLUUGZUQR-ZPYUXNTASA-N. The full InChI is InChI=1S/C21H43N.C17H33N/c1-20(2)16-17-21-14-10-6-3-4-8-12-18-22-19-13-9-5-7-11-15-21;1-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-17/h20-22H,3-19H2,1-2H3;2-3,17-18H,4-16H2,1H3/b;3-2+.
What are the key properties of (9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane?
(9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane has a molecular weight of 561.04 g/mol, XLogP of 11.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-2-methyl-1-azacycloheptadec-9-ene;9-(3-methylbutyl)-azacycloheptadecane is sourced from PubChem (CID 67722436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).