2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium

C40H43N2O2+ — CID 145242613

About 2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium

2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium (PubChem CID 145242613) has the molecular formula C40H43N2O2+ and a molecular weight of 583.80 g/mol. Its IUPAC name is 2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium.

Molecular Properties

• Compound Name: 2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium
• PubChem CID: 145242613
• Molecular Formula: C40H43N2O2+
• Molecular Weight: 583.80 g/mol
• Exact Mass: 583.33
• IUPAC Name: 2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium
• SMILES: C=C(/C=C/C=C/C=C/C=C1/N(C)c2ccc3ccccc3c2C1(C)C)C(C)(C)c1c([NH2+]CCC(=O)O)ccc2ccccc12
• InChI: InChI=1S/C40H42N2O2/c1-28(39(2,3)37-31-19-14-12-17-29(31)22-24-33(37)41-27-26-36(43)44)16-10-8-7-9-11-21-35-40(4,5)38-32-20-15-13-18-30(32)23-25-34(38)42(35)6/h7-25,41H,1,26-27H2,2-6H3,(H,43,44)/p+1/b8-7+,11-9+,16-10+,35-21+
• InChIKey: OLNKZTHKBJCXLT-CIWIGDEYSA-O
• XLogP: 8.48
• TPSA: 57.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.80
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium?

The IUPAC name of 2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium (CID 145242613) is 2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium.

What is the SMILES notation for 2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium?

The canonical SMILES for 2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium is C=C(/C=C/C=C/C=C/C=C1/N(C)c2ccc3ccccc3c2C1(C)C)C(C)(C)c1c([NH2+]CCC(=O)O)ccc2ccccc12.

What is the InChIKey of 2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium?

The InChIKey is OLNKZTHKBJCXLT-CIWIGDEYSA-O. The full InChI is InChI=1S/C40H42N2O2/c1-28(39(2,3)37-31-19-14-12-17-29(31)22-24-33(37)41-27-26-36(43)44)16-10-8-7-9-11-21-35-40(4,5)38-32-20-15-13-18-30(32)23-25-34(38)42(35)6/h7-25,41H,1,26-27H2,2-6H3,(H,43,44)/p+1/b8-7+,11-9+,16-10+,35-21+.

What are the key properties of 2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium?

2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium has a molecular weight of 583.80 g/mol, XLogP of 8.48, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carboxyethyl-[1-[(4E,6E,8E,10E)-2-methyl-3-methylidene-10-(1,1,3-trimethylbenzo[e]indol-2-ylidene)deca-4,6,8-trien-2-yl]naphthalen-2-yl]azanium is sourced from PubChem (CID 145242613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).