6-(3,4-diaminopyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-diaminopyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

C50H64N6O2+2 — CID 153399613

About 6-(3,4-diaminopyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-diaminopyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

6-(3,4-diaminopyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-diaminopyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 153399613) has the molecular formula C50H64N6O2+2 and a molecular weight of 781.10 g/mol. Its IUPAC name is 6-(3,4-diaminopyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-diaminopyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 6-(3,4-diaminopyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-diaminopyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• PubChem CID: 153399613
• Molecular Formula: C50H64N6O2+2
• Molecular Weight: 781.10 g/mol
• Exact Mass: 780.51
• IUPAC Name: 6-(3,4-diaminopyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-diaminopyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C([n+]3ccc(N)c(N)c3)CC2(C)C)C(C)(C)CC([n+]2ccc(N)c(N)c2)C1=O
• InChI: InChI=1S/C50H62N6O2/c1-33(17-13-19-35(3)21-23-39-37(5)47(57)45(29-49(39,7)8)55-27-25-41(51)43(53)31-55)15-11-12-16-34(2)18-14-20-36(4)22-24-40-38(6)48(58)46(30-50(40,9)10)56-28-26-42(52)44(54)32-56/h11-28,31-32,45-46,51-52H,29-30,53-54H2,1-10H3/p+2/b12-11+,17-13+,18-14+,23-21+,24-22+,33-15+,34-16+,35-19+,36-20+
• InChIKey: AUITVEWIEBUGJS-OADZJOJJSA-P
• XLogP: 9.57
• TPSA: 145.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.10
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-diaminopyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-diaminopyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The IUPAC name of 6-(3,4-diaminopyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-diaminopyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 153399613) is 6-(3,4-diaminopyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-diaminopyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

What is the SMILES notation for 6-(3,4-diaminopyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-diaminopyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The canonical SMILES for 6-(3,4-diaminopyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-diaminopyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C([n+]3ccc(N)c(N)c3)CC2(C)C)C(C)(C)CC([n+]2ccc(N)c(N)c2)C1=O.

What is the InChIKey of 6-(3,4-diaminopyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-diaminopyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The InChIKey is AUITVEWIEBUGJS-OADZJOJJSA-P. The full InChI is InChI=1S/C50H62N6O2/c1-33(17-13-19-35(3)21-23-39-37(5)47(57)45(29-49(39,7)8)55-27-25-41(51)43(53)31-55)15-11-12-16-34(2)18-14-20-36(4)22-24-40-38(6)48(58)46(30-50(40,9)10)56-28-26-42(52)44(54)32-56/h11-28,31-32,45-46,51-52H,29-30,53-54H2,1-10H3/p+2/b12-11+,17-13+,18-14+,23-21+,24-22+,33-15+,34-16+,35-19+,36-20+.

What are the key properties of 6-(3,4-diaminopyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-diaminopyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

6-(3,4-diaminopyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-diaminopyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 781.10 g/mol, XLogP of 9.57, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,4-diaminopyridin-1-ium-1-yl)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[4-(3,4-diaminopyridin-1-ium-1-yl)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 153399613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).