(2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal

C27H31NO — CID 100991652

IUPAC(2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal
SMILESCC(/C=C/C=O)=C\C=C\C=C(C)\C=C\C=C\c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C27H31NO/c1-22(10-3-4-11-23(2)13-9-19-29)12-5-6-14-24-20-25-15-7-17-28-18-8-16-26(21-24)27(25)28/h3-6,9-14,19-21H,7-8,15-18H2,1-2H3/b4-3+,12-5+,13-9+,14-6+,22-10+,23-11+
InChIKeyFDONSVUEESGXDA-NSSVOJCBSA-N
MW385.55 g/mol
LogP6.16
Rot. Bonds7

About (2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal

(2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal (PubChem CID 100991652) has the molecular formula C27H31NO and a molecular weight of 385.55 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal
PubChem CID100991652
Molecular FormulaC27H31NO
Molecular Weight385.55 g/mol
Exact Mass385.24
IUPAC Name(2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal
SMILESCC(/C=C/C=O)=C\C=C\C=C(C)\C=C\C=C\c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C27H31NO/c1-22(10-3-4-11-23(2)13-9-19-29)12-5-6-14-24-20-25-15-7-17-28-18-8-16-26(21-24)27(25)28/h3-6,9-14,19-21H,7-8,15-18H2,1-2H3/b4-3+,12-5+,13-9+,14-6+,22-10+,23-11+
InChIKeyFDONSVUEESGXDA-NSSVOJCBSA-N
XLogP6.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2E,4E,6E,8E,10E)-11-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)undeca-2,4,6,8,10-pentaenylidene]propanedinitrile
CID 100943340
7-[(E)-prop-1-enyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 70142085
3-[3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enoyl]-4-hydroxy-6-methylpyran-2-one
CID 135500466
7-[5-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)penta-2,4-dienylidene]-1-azoniatricyclo[7.3.1.05,13]trideca-1(13),5,8-triene
CID 73177597
4-methylocta-2,4,6-trienedial
CID 74956406
acetic acid;1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ol
CID 21117308
(E)-1-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-[(E)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-ylmethylideneamino]methanimine
CID 21029087
5-[(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)prop-2-enylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 102246440
2-[(1E,3E)-4-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)buta-1,3-dienyl]-6-bromo-[1,3]thiazolo[4,5-b]pyrazine
CID 177290839
2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylic acid
CID 59595218
7-propa-1,2-dienyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 58545386
1-(1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)propan-2-one
CID 116993442

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal?
The IUPAC name of (2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal (CID 100991652) is (2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal?
The canonical SMILES for (2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal is CC(/C=C/C=O)=C\C=C\C=C(C)\C=C\C=C\c1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of (2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal?
The InChIKey is FDONSVUEESGXDA-NSSVOJCBSA-N. The full InChI is InChI=1S/C27H31NO/c1-22(10-3-4-11-23(2)13-9-19-29)12-5-6-14-24-20-25-15-7-17-28-18-8-16-26(21-24)27(25)28/h3-6,9-14,19-21H,7-8,15-18H2,1-2H3/b4-3+,12-5+,13-9+,14-6+,22-10+,23-11+.
What are the key properties of (2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal?
(2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal has a molecular weight of 385.55 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E)-13-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4,9-dimethyltrideca-2,4,6,8,10,12-hexaenal is sourced from PubChem (CID 100991652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).