(6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene

C22H35N — CID 134526312

IUPAC(6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene
SMILESC=C1CC/C=C(C)/C(/C=C\C)=C/CCCCCCCCNC1=C
InChIInChI=1S/C22H35N/c1-5-14-22-17-11-9-7-6-8-10-12-18-23-21(4)19(2)15-13-16-20(22)3/h5,14,16-17,23H,2,4,6-13,15,18H2,1,3H3/b14-5-,20-16+,22-17+
InChIKeyDJVYKOUXWHDOBL-PDJMXOQBSA-N
MW313.53 g/mol
LogP6.62
Rot. Bonds1

About (6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene

(6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene (PubChem CID 134526312) has the molecular formula C22H35N and a molecular weight of 313.53 g/mol. Its IUPAC name is (6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene.

Molecular Properties

Compound Name(6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene
PubChem CID134526312
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
IUPAC Name(6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene
SMILESC=C1CC/C=C(C)/C(/C=C\C)=C/CCCCCCCCNC1=C
InChIInChI=1S/C22H35N/c1-5-14-22-17-11-9-7-6-8-10-12-18-23-21(4)19(2)15-13-16-20(22)3/h5,14,16-17,23H,2,4,6-13,15,18H2,1,3H3/b14-5-,20-16+,22-17+
InChIKeyDJVYKOUXWHDOBL-PDJMXOQBSA-N
XLogP6.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene?
The IUPAC name of (6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene (CID 134526312) is (6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene.
What is the SMILES notation for (6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene?
The canonical SMILES for (6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene is C=C1CC/C=C(C)/C(/C=C\C)=C/CCCCCCCCNC1=C.
What is the InChIKey of (6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene?
The InChIKey is DJVYKOUXWHDOBL-PDJMXOQBSA-N. The full InChI is InChI=1S/C22H35N/c1-5-14-22-17-11-9-7-6-8-10-12-18-23-21(4)19(2)15-13-16-20(22)3/h5,14,16-17,23H,2,4,6-13,15,18H2,1,3H3/b14-5-,20-16+,22-17+.
What are the key properties of (6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene?
(6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene has a molecular weight of 313.53 g/mol, XLogP of 6.62, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E)-7-methyl-2,3-dimethylidene-8-[(Z)-prop-1-enyl]-1-azacycloheptadeca-6,8-diene is sourced from PubChem (CID 134526312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).