1,3-dimethyl-5-[(7E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-7-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohepten-1-yl]-1,3-diazinane-2,4,6-trione

C39H45N4O3+ — CID 177427271

About 1,3-dimethyl-5-[(7E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-7-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohepten-1-yl]-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-[(7E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-7-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohepten-1-yl]-1,3-diazinane-2,4,6-trione (PubChem CID 177427271) has the molecular formula C39H45N4O3+ and a molecular weight of 617.81 g/mol. Its IUPAC name is 1,3-dimethyl-5-[(7E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-7-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohepten-1-yl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-[(7E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-7-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohepten-1-yl]-1,3-diazinane-2,4,6-trione
• PubChem CID: 177427271
• Molecular Formula: C39H45N4O3+
• Molecular Weight: 617.81 g/mol
• Exact Mass: 617.35
• IUPAC Name: 1,3-dimethyl-5-[(7E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-7-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohepten-1-yl]-1,3-diazinane-2,4,6-trione
• SMILES: CN1C(=O)C(C2=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CCCC/C2=C\C=C2/N(C)c3ccccc3C2(C)C)C(=O)N(C)C1=O
• InChI: InChI=1S/C39H45N4O3/c1-38(2)27-17-11-13-19-29(27)40(5)31(38)23-21-25-15-9-10-16-26(33(25)34-35(44)42(7)37(46)43(8)36(34)45)22-24-32-39(3,4)28-18-12-14-20-30(28)41(32)6/h11-14,17-24,34H,9-10,15-16H2,1-8H3/q+1
• InChIKey: UFPBFIABSCVRFR-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 63.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.81
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[(7E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-7-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohepten-1-yl]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 1,3-dimethyl-5-[(7E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-7-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohepten-1-yl]-1,3-diazinane-2,4,6-trione (CID 177427271) is 1,3-dimethyl-5-[(7E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-7-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohepten-1-yl]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 1,3-dimethyl-5-[(7E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-7-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohepten-1-yl]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 1,3-dimethyl-5-[(7E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-7-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohepten-1-yl]-1,3-diazinane-2,4,6-trione is CN1C(=O)C(C2=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CCCC/C2=C\C=C2/N(C)c3ccccc3C2(C)C)C(=O)N(C)C1=O.

What is the InChIKey of 1,3-dimethyl-5-[(7E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-7-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohepten-1-yl]-1,3-diazinane-2,4,6-trione?

The InChIKey is UFPBFIABSCVRFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N4O3/c1-38(2)27-17-11-13-19-29(27)40(5)31(38)23-21-25-15-9-10-16-26(33(25)34-35(44)42(7)37(46)43(8)36(34)45)22-24-32-39(3,4)28-18-12-14-20-30(28)41(32)6/h11-14,17-24,34H,9-10,15-16H2,1-8H3/q+1.

What are the key properties of 1,3-dimethyl-5-[(7E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-7-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohepten-1-yl]-1,3-diazinane-2,4,6-trione?

1,3-dimethyl-5-[(7E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-7-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohepten-1-yl]-1,3-diazinane-2,4,6-trione has a molecular weight of 617.81 g/mol, XLogP of 7.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-[(7E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-7-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohepten-1-yl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 177427271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).