[2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium

C38H55N4O3+ — CID 163490953

About [2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium

[2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium (PubChem CID 163490953) has the molecular formula C38H55N4O3+ and a molecular weight of 615.88 g/mol. Its IUPAC name is [2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium.

Molecular Properties

• Compound Name: [2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium
• PubChem CID: 163490953
• Molecular Formula: C38H55N4O3+
• Molecular Weight: 615.88 g/mol
• Exact Mass: 615.43
• IUPAC Name: [2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium
• SMILES: C=C(C=CC=C1N(CCC)c2ccccc2C1(C)C)C(C)(C)c1ccccc1[NH2+]CCCCCC(=O)NNC(=O)OC(C)(C)C
• InChI: InChI=1S/C38H54N4O3/c1-10-27-42-32-23-16-14-21-30(32)38(8,9)33(42)24-18-19-28(2)37(6,7)29-20-13-15-22-31(29)39-26-17-11-12-25-34(43)40-41-35(44)45-36(3,4)5/h13-16,18-24,39H,2,10-12,17,25-27H2,1,3-9H3,(H,40,43)(H,41,44)/p+1
• InChIKey: CMOKEVNOXMUJBO-UHFFFAOYSA-O
• XLogP: 7.48
• TPSA: 87.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.88
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium?

The IUPAC name of [2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium (CID 163490953) is [2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium.

What is the SMILES notation for [2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium?

The canonical SMILES for [2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium is C=C(C=CC=C1N(CCC)c2ccccc2C1(C)C)C(C)(C)c1ccccc1[NH2+]CCCCCC(=O)NNC(=O)OC(C)(C)C.

What is the InChIKey of [2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium?

The InChIKey is CMOKEVNOXMUJBO-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H54N4O3/c1-10-27-42-32-23-16-14-21-30(32)38(8,9)33(42)24-18-19-28(2)37(6,7)29-20-13-15-22-31(29)39-26-17-11-12-25-34(43)40-41-35(44)45-36(3,4)5/h13-16,18-24,39H,2,10-12,17,25-27H2,1,3-9H3,(H,40,43)(H,41,44)/p+1.

What are the key properties of [2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium?

[2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium has a molecular weight of 615.88 g/mol, XLogP of 7.48, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[6-(3,3-dimethyl-1-propylindol-2-ylidene)-2-methyl-3-methylidenehex-4-en-2-yl]phenyl]-[6-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-6-oxohexyl]azanium is sourced from PubChem (CID 163490953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).