[6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium

C29H36N5+ — CID 88934169

IUPAC[6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium
SMILESC=C/C=C\C(=C/C)\N=N\C1=CC([N+](/C(C=C)=C/C=C\C)=C2/C=C(N)C(C)=CC2=C)C(N)C=C1C
InChIInChI=1S/C29H35N5/c1-8-12-14-23(10-3)32-33-27-19-29(26(31)17-21(27)6)34(24(11-4)15-13-9-2)28-18-25(30)20(5)16-22(28)7/h8-19,26,29-30H,1,4,7,31H2,2-3,5-6H3/p+1/b13-9-,14-12-,23-10+,24-15+,33-32+
InChIKeyXGTJUZBDQBWGBY-WRVLSLIVSA-O
MW454.64 g/mol
LogP6.08
Rot. Bonds8

About [6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium

[6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium (PubChem CID 88934169) has the molecular formula C29H36N5+ and a molecular weight of 454.64 g/mol. Its IUPAC name is [6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium.

Molecular Properties

Compound Name[6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium
PubChem CID88934169
Molecular FormulaC29H36N5+
Molecular Weight454.64 g/mol
Exact Mass454.30
IUPAC Name[6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium
SMILESC=C/C=C\C(=C/C)\N=N\C1=CC([N+](/C(C=C)=C/C=C\C)=C2/C=C(N)C(C)=CC2=C)C(N)C=C1C
InChIInChI=1S/C29H35N5/c1-8-12-14-23(10-3)32-33-27-19-29(26(31)17-21(27)6)34(24(11-4)15-13-9-2)28-18-25(30)20(5)16-22(28)7/h8-19,26,29-30H,1,4,7,31H2,2-3,5-6H3/p+1/b13-9-,14-12-,23-10+,24-15+,33-32+
InChIKeyXGTJUZBDQBWGBY-WRVLSLIVSA-O
XLogP6.08
TPSA79.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.64
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium 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

N-[[(4E)-6-fluoro-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-3-methyl-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168936916
(2E,4E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-7-methyl-4-piperazin-1-ylnona-2,4,6-trien-3-amine
CID 168937126
N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-4-piperazin-1-yl-1,2-dihydropyridin-5-amine
CID 168937316
3-fluoro-2-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 176691486
(2E,4E,6E)-N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-5,7-dimethyl-4-piperazin-1-ylnona-2,4,6-trien-3-amine
CID 176691520
(2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine
CID 176691534
N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(3-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine
CID 168936858
N-[[3-[(Z)-but-1-enyl]imino-6-fluoro-4-iminocyclohexa-1,5-dien-1-yl]methyl]-4-(2-methylpiperazin-1-yl)-1,2-dihydropyridin-5-amine
CID 168937349
(3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane
CID 142198854
1-N,2-N-dimethyl-4-(1-piperazin-1-ylethyl)cyclohexa-3,5-diene-1,2-diimine;ethane
CID 145023390
N,N'-bis[(4-diazocyclohexa-1,5-dien-1-yl)methyl]ethane-1,2-diamine
CID 153952337
(2E,4Z,6E)-5-chloro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine
CID 168936863

Frequently Asked Questions

What is the IUPAC name of [6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium?
The IUPAC name of [6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium (CID 88934169) is [6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium.
What is the SMILES notation for [6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium?
The canonical SMILES for [6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium is C=C/C=C\C(=C/C)\N=N\C1=CC([N+](/C(C=C)=C/C=C\C)=C2/C=C(N)C(C)=CC2=C)C(N)C=C1C.
What is the InChIKey of [6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium?
The InChIKey is XGTJUZBDQBWGBY-WRVLSLIVSA-O. The full InChI is InChI=1S/C29H35N5/c1-8-12-14-23(10-3)32-33-27-19-29(26(31)17-21(27)6)34(24(11-4)15-13-9-2)28-18-25(30)20(5)16-22(28)7/h8-19,26,29-30H,1,4,7,31H2,2-3,5-6H3/p+1/b13-9-,14-12-,23-10+,24-15+,33-32+.
What are the key properties of [6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium?
[6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium has a molecular weight of 454.64 g/mol, XLogP of 6.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium is sourced from PubChem (CID 88934169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).