[(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium

C17H24NO+ — CID 145341600

IUPAC[(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium
SMILESCC/C=C(\C=C(\C)[OH2+])/C=C/C1=CC=C(NC)C=CC1
InChIInChI=1S/C17H23NO/c1-4-6-16(13-14(2)19)10-9-15-7-5-8-17(18-3)12-11-15/h5-6,8-13,18-19H,4,7H2,1-3H3/p+1/b10-9+,14-13-,16-6-
InChIKeyYFCSVJXLXDQEDX-CBTZVKGASA-O
MW258.38 g/mol
LogP3.50
Rot. Bonds5

About [(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium

[(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium (PubChem CID 145341600) has the molecular formula C17H24NO+ and a molecular weight of 258.38 g/mol. Its IUPAC name is [(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium.

Molecular Properties

Compound Name[(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium
PubChem CID145341600
Molecular FormulaC17H24NO+
Molecular Weight258.38 g/mol
Exact Mass258.19
IUPAC Name[(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium
SMILESCC/C=C(\C=C(\C)[OH2+])/C=C/C1=CC=C(NC)C=CC1
InChIInChI=1S/C17H23NO/c1-4-6-16(13-14(2)19)10-9-15-7-5-8-17(18-3)12-11-15/h5-6,8-13,18-19H,4,7H2,1-3H3/p+1/b10-9+,14-13-,16-6-
InChIKeyYFCSVJXLXDQEDX-CBTZVKGASA-O
XLogP3.50
TPSA34.93 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-ol
CID 129308737
(3E,5E,8E,9Z)-11-amino-8-ethylidene-6-methyl-7-methylidenedodeca-3,5,9,11-tetraen-3-ol
CID 132047364
2-[[(1E,3E,5E)-4,5-bis(ethenyl)octa-1,3,5,7-tetraenyl]amino]propan-2-ol
CID 134225935
1-[3-(Methylamino)cyclohepta-1,3,5-trien-1-yl]ethenol
CID 139471458
(3Z,5E)-4-ethyl-2-methyl-6-(methylamino)octa-1,3,5-trien-3-ol
CID 141920029
(3Z)-2-methyl-4-(methylamino)hexa-1,3,5-trien-3-ol
CID 142999523
4-(Methylamino)cyclohepta-1,3,5-trien-1-ol
CID 143531361
(4E,6Z)-5-(methylamino)-4-[(Z)-prop-1-enyl]octa-1,4,6-trien-1-ol
CID 146551243
(2E,4Z,6E)-5-ethyl-2-methoxy-N-methyldeca-2,4,6-trien-4-amine
CID 167242092
(3Z,5Z,8E)-4-[[(E)-2,3-dimethylbut-1-enyl]amino]-2,6-dimethyldeca-3,5,8-trien-3-ol
CID 173875375
2-Methyl-6-(methylamino)cyclohepta-1,3,5-trien-1-ol
CID 142810343
(3Z)-2,2-dimethyl-5-(methylamino)hexa-3,5-dien-3-ol
CID 143052416

Frequently Asked Questions

What is the IUPAC name of [(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium?
The IUPAC name of [(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium (CID 145341600) is [(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium.
What is the SMILES notation for [(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium?
The canonical SMILES for [(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium is CC/C=C(\C=C(\C)[OH2+])/C=C/C1=CC=C(NC)C=CC1.
What is the InChIKey of [(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium?
The InChIKey is YFCSVJXLXDQEDX-CBTZVKGASA-O. The full InChI is InChI=1S/C17H23NO/c1-4-6-16(13-14(2)19)10-9-15-7-5-8-17(18-3)12-11-15/h5-6,8-13,18-19H,4,7H2,1-3H3/p+1/b10-9+,14-13-,16-6-.
What are the key properties of [(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium?
[(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium has a molecular weight of 258.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,4Z)-4-[(E)-2-[4-(methylamino)cyclohepta-1,3,5-trien-1-yl]ethenyl]hepta-2,4-dien-2-yl]oxidanium is sourced from PubChem (CID 145341600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).