6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N-prop-2-ynylhexanamide

C48H52N3O+ — CID 167312903

About 6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N-prop-2-ynylhexanamide

6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N-prop-2-ynylhexanamide (PubChem CID 167312903) has the molecular formula C48H52N3O+ and a molecular weight of 686.96 g/mol. Its IUPAC name is 6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N-prop-2-ynylhexanamide.

Molecular Properties

• Compound Name: 6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N-prop-2-ynylhexanamide
• PubChem CID: 167312903
• Molecular Formula: C48H52N3O+
• Molecular Weight: 686.96 g/mol
• Exact Mass: 686.41
• IUPAC Name: 6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N-prop-2-ynylhexanamide
• SMILES: C#CCNC(=O)CCCCCN1/C(=C/C=C2/C=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C48H51N3O/c1-7-31-49-44(52)22-9-8-14-32-51-41-28-26-37-19-11-13-21-39(37)46(41)48(4,5)43(51)30-24-35-17-15-16-34(33-35)23-29-42-47(2,3)45-38-20-12-10-18-36(38)25-27-40(45)50(42)6/h1,10-13,18-21,23-30,33H,8-9,14-17,22,31-32H2,2-6H3/p+1
• InChIKey: YPTINFQFCDOBPI-UHFFFAOYSA-O
• XLogP: 10.58
• TPSA: 35.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.96
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N-prop-2-ynylhexanamide?

The IUPAC name of 6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N-prop-2-ynylhexanamide (CID 167312903) is 6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N-prop-2-ynylhexanamide.

What is the SMILES notation for 6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N-prop-2-ynylhexanamide?

The canonical SMILES for 6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N-prop-2-ynylhexanamide is C#CCNC(=O)CCCCCN1/C(=C/C=C2/C=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N-prop-2-ynylhexanamide?

The InChIKey is YPTINFQFCDOBPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H51N3O/c1-7-31-49-44(52)22-9-8-14-32-51-41-28-26-37-19-11-13-21-39(37)46(41)48(4,5)43(51)30-24-35-17-15-16-34(33-35)23-29-42-47(2,3)45-38-20-12-10-18-36(38)25-27-40(45)50(42)6/h1,10-13,18-21,23-30,33H,8-9,14-17,22,31-32H2,2-6H3/p+1.

What are the key properties of 6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N-prop-2-ynylhexanamide?

6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N-prop-2-ynylhexanamide has a molecular weight of 686.96 g/mol, XLogP of 10.58, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2E)-1,1-dimethyl-2-[(2E)-2-[3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indol-3-yl]-N-prop-2-ynylhexanamide is sourced from PubChem (CID 167312903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).