carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+)

C34H55FeN2S+ — CID 162292008

About carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+)

carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+) (PubChem CID 162292008) has the molecular formula C34H55FeN2S+ and a molecular weight of 579.74 g/mol. Its IUPAC name is carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+).

Molecular Properties

• Compound Name: carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+)
• PubChem CID: 162292008
• Molecular Formula: C34H55FeN2S+
• Molecular Weight: 579.74 g/mol
• Exact Mass: 579.34
• IUPAC Name: carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+)
• SMILES: C1CCCC1.CC[N+]1=C(C=CC=C2N(CCCCC3CCCC3)c3ccccc3C2(C)C)SCC1.[CH3-].[CH3-].[Fe+2]
• InChI: InChI=1S/C27H39N2S.C5H10.2CH3.Fe/c1-4-28-20-21-30-26(28)18-11-17-25-27(2,3)23-15-7-8-16-24(23)29(25)19-10-9-14-22-12-5-6-13-22;1-2-4-5-3-1;;;/h7-8,11,15-18,22H,4-6,9-10,12-14,19-21H2,1-3H3;1-5H2;2*1H3;/q+1;;2*-1;+2
• InChIKey: MJSIKVUSWWJHQT-UHFFFAOYSA-N
• XLogP: 9.61
• TPSA: 6.25 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.74
LogP ≤ 5	9.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+)?

The IUPAC name of carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+) (CID 162292008) is carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+).

What is the SMILES notation for carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+)?

The canonical SMILES for carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+) is C1CCCC1.CC[N+]1=C(C=CC=C2N(CCCCC3CCCC3)c3ccccc3C2(C)C)SCC1.[CH3-].[CH3-].[Fe+2].

What is the InChIKey of carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+)?

The InChIKey is MJSIKVUSWWJHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N2S.C5H10.2CH3.Fe/c1-4-28-20-21-30-26(28)18-11-17-25-27(2,3)23-15-7-8-16-24(23)29(25)19-10-9-14-22-12-5-6-13-22;1-2-4-5-3-1;;;/h7-8,11,15-18,22H,4-6,9-10,12-14,19-21H2,1-3H3;1-5H2;2*1H3;/q+1;;2*-1;+2.

What are the key properties of carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+)?

carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+) has a molecular weight of 579.74 g/mol, XLogP of 9.61, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;cyclopentane;2-[3-[1-(4-cyclopentylbutyl)-3,3-dimethylindol-2-ylidene]prop-1-enyl]-3-ethyl-4,5-dihydro-1,3-thiazol-3-ium;iron(2+) is sourced from PubChem (CID 162292008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).