7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene

C23H36N6 — CID 142140543

IUPAC7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene
SMILESC=C/C=C\C1=N\CCN(C)CN(CC)C=c2ccc([nH]2)=CN(C=C)CN(CC)C1
InChIInChI=1S/C23H36N6/c1-6-10-11-21-16-28(8-3)20-29(9-4)18-23-13-12-22(25-23)17-27(7-2)19-26(5)15-14-24-21/h6,9-13,17-18,25H,1,4,7-8,14-16,19-20H2,2-3,5H3/b11-10-,22-17?,23-18?,24-21-
InChIKeyLALBQEYZJCKGJR-XRYBAYSHSA-N
MW396.58 g/mol
LogP1.62
Rot. Bonds5

About 7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene

7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene (PubChem CID 142140543) has the molecular formula C23H36N6 and a molecular weight of 396.58 g/mol. Its IUPAC name is 7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene.

Molecular Properties

Compound Name7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene
PubChem CID142140543
Molecular FormulaC23H36N6
Molecular Weight396.58 g/mol
Exact Mass396.30
IUPAC Name7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene
SMILESC=C/C=C\C1=N\CCN(C)CN(CC)C=c2ccc([nH]2)=CN(C=C)CN(CC)C1
InChIInChI=1S/C23H36N6/c1-6-10-11-21-16-28(8-3)20-29(9-4)18-23-13-12-22(25-23)17-27(7-2)19-26(5)15-14-24-21/h6,9-13,17-18,25H,1,4,7-8,14-16,19-20H2,2-3,5H3/b11-10-,22-17?,23-18?,24-21-
InChIKeyLALBQEYZJCKGJR-XRYBAYSHSA-N
XLogP1.62
TPSA41.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene with MolForge

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Related Compounds

N-[3-[(2E,4Z,6Z)-1-(dipropylamino)-3-methylocta-2,4,6-trien-2-yl]iminobut-1-en-2-yl]-N',N'-difluoromethanediamine
CID 143722045
(7Z,11Z,16Z)-1,3,6,18,22,23-hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene
CID 9858182
1,3,6,18,22,23-Hexazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-4,7,9,11,13(22),14,16,19-octaene
CID 85054384
N-methyl-1-[4-methyl-3-[2-(methylideneamino)penta-2,4-dienyl]-2H-imidazol-1-yl]pent-3-en-2-imine
CID 123455975
(1Z,14Z)-7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene;ethane
CID 142140542
N,N'-dimethyl-N'-pentylethane-1,2-diamine;ethane;(3E,5Z)-N-[1-[(Z)-4-methylpent-3-en-2-ylideneamino]ethenyl]octa-3,5-dien-4-amine
CID 142562233
2-(1,3-dimethylimidazol-2-ylidene)-21H-porphyrin-24-ium
CID 153780503
2-(3-ethyl-1H-imidazol-2-ylidene)-21H-porphyrin
CID 157759244
(1Z,3Z)-N,2-dimethyl-5-[3-(9-methyl-5-methylidene-1,6-diazacycloundeca-7,9,11-trien-8-yl)imidazolidin-1-yl]penta-1,3-dien-1-amine
CID 173717138
N'-[2-[1-[6-[1-(2-aminoethyl)-2-methylimidazolidin-2-yl]-1,2-dihydropyridin-2-yl]ethylideneamino]ethyl]ethane-1,2-diamine
CID 6393959
N'-[2-[1-[6-[1-(2-aminoethyl)-2-methylimidazolidin-2-yl]-2H-pyridin-1-id-2-yl]ethylideneamino]ethyl]ethane-1,2-diamine;nickel(2+)
CID 50933178
8,11,22,23,25-Pentazapentacyclo[16.3.1.13,6.18,11.113,16]pentacosa-1(21),2,4,6,9,12,14,16(23),17,19-decaene
CID 135433559

Frequently Asked Questions

What is the IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene?
The IUPAC name of 7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene (CID 142140543) is 7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene.
What is the SMILES notation for 7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene?
The canonical SMILES for 7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene is C=C/C=C\C1=N\CCN(C)CN(CC)C=c2ccc([nH]2)=CN(C=C)CN(CC)C1.
What is the InChIKey of 7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene?
The InChIKey is LALBQEYZJCKGJR-XRYBAYSHSA-N. The full InChI is InChI=1S/C23H36N6/c1-6-10-11-21-16-28(8-3)20-29(9-4)18-23-13-12-22(25-23)17-27(7-2)19-26(5)15-14-24-21/h6,9-13,17-18,25H,1,4,7-8,14-16,19-20H2,2-3,5H3/b11-10-,22-17?,23-18?,24-21-.
What are the key properties of 7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene?
7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene has a molecular weight of 396.58 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1Z)-buta-1,3-dienyl]-3-ethenyl-5,13-diethyl-11-methyl-3,5,8,11,13,18-hexazabicyclo[13.2.1]octadeca-1,7,14,16-tetraene is sourced from PubChem (CID 142140543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).