2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide

C65H73N4O2+ — CID 157094330

About 2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide

2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide (PubChem CID 157094330) has the molecular formula C65H73N4O2+ and a molecular weight of 942.32 g/mol. Its IUPAC name is 2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide
• PubChem CID: 157094330
• Molecular Formula: C65H73N4O2+
• Molecular Weight: 942.32 g/mol
• Exact Mass: 941.57
• IUPAC Name: 2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide
• SMILES: C=C(C)C(=O)CCCCCCc1c2ccccc2c(CNCCCNC(=O)C(=C)C)c2ccc(-c3ccc(C(=C\C=C4/N(C)c5ccccc5C4(C)C)/C=C/C4=[N+](C)c5ccccc5C4(C)C)cc3)cc12
• InChI: InChI=1S/C65H72N4O2/c1-44(2)60(70)29-14-12-11-13-22-51-50-23-15-16-24-52(50)55(43-66-40-21-41-67-63(71)45(3)4)53-37-34-49(42-54(51)53)48-32-30-46(31-33-48)47(35-38-61-64(5,6)56-25-17-19-27-58(56)68(61)9)36-39-62-65(7,8)57-26-18-20-28-59(57)69(62)10/h15-20,23-28,30-39,42,66H,1,3,11-14,21-22,29,40-41,43H2,2,4-10H3/p+1
• InChIKey: MLENIZGRCSKVAP-UHFFFAOYSA-O
• XLogP: 14.43
• TPSA: 64.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.32
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide?

The IUPAC name of 2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide (CID 157094330) is 2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide.

What is the SMILES notation for 2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide?

The canonical SMILES for 2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide is C=C(C)C(=O)CCCCCCc1c2ccccc2c(CNCCCNC(=O)C(=C)C)c2ccc(-c3ccc(C(=C\C=C4/N(C)c5ccccc5C4(C)C)/C=C/C4=[N+](C)c5ccccc5C4(C)C)cc3)cc12.

What is the InChIKey of 2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide?

The InChIKey is MLENIZGRCSKVAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C65H72N4O2/c1-44(2)60(70)29-14-12-11-13-22-51-50-23-15-16-24-52(50)55(43-66-40-21-41-67-63(71)45(3)4)53-37-34-49(42-54(51)53)48-32-30-46(31-33-48)47(35-38-61-64(5,6)56-25-17-19-27-58(56)68(61)9)36-39-62-65(7,8)57-26-18-20-28-59(57)69(62)10/h15-20,23-28,30-39,42,66H,1,3,11-14,21-22,29,40-41,43H2,2,4-10H3/p+1.

What are the key properties of 2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide?

2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide has a molecular weight of 942.32 g/mol, XLogP of 14.43, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[[10-(8-methyl-7-oxonon-8-enyl)-3-[4-[(1E,3Z,5Z)-1-(1,3,3-trimethylindol-1-ium-2-yl)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dien-3-yl]phenyl]anthracen-9-yl]methylamino]propyl]prop-2-enamide is sourced from PubChem (CID 157094330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).