(2,5-dihydroxypyrrol-1-yl) 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate

C50H53ClN3O5+ — CID 123169751

About (2,5-dihydroxypyrrol-1-yl) 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate

(2,5-dihydroxypyrrol-1-yl) 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate (PubChem CID 123169751) has the molecular formula C50H53ClN3O5+ and a molecular weight of 811.44 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate
• PubChem CID: 123169751
• Molecular Formula: C50H53ClN3O5+
• Molecular Weight: 811.44 g/mol
• Exact Mass: 810.37
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCO)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCCC(=O)On2c(O)ccc2O)c2ccc3ccccc3c21
• InChI: InChI=1S/C50H52ClN3O5/c1-49(2)41(52(39-24-20-33-13-7-9-17-37(33)46(39)49)30-11-5-6-19-45(58)59-54-43(56)28-29-44(54)57)26-22-35-15-12-16-36(48(35)51)23-27-42-50(3,4)47-38-18-10-8-14-34(38)21-25-40(47)53(42)31-32-55/h7-10,13-14,17-18,20-29,55H,5-6,11-12,15-16,19,30-32H2,1-4H3,(H-,56,57)/p+1
• InChIKey: VSANLEFPABPRAQ-UHFFFAOYSA-O
• XLogP: 10.63
• TPSA: 98.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.44
LogP ≤ 5	10.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate (CID 123169751) is (2,5-dihydroxypyrrol-1-yl) 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3\N(CCO)c4ccc5ccccc5c4C3(C)C)CCC2)=[N+](CCCCCC(=O)On2c(O)ccc2O)c2ccc3ccccc3c21.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate?

The InChIKey is VSANLEFPABPRAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H52ClN3O5/c1-49(2)41(52(39-24-20-33-13-7-9-17-37(33)46(39)49)30-11-5-6-19-45(58)59-54-43(56)28-29-44(54)57)26-22-35-15-12-16-36(48(35)51)23-27-42-50(3,4)47-38-18-10-8-14-34(38)21-25-40(47)53(42)31-32-55/h7-10,13-14,17-18,20-29,55H,5-6,11-12,15-16,19,30-32H2,1-4H3,(H-,56,57)/p+1.

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate?

(2,5-dihydroxypyrrol-1-yl) 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate has a molecular weight of 811.44 g/mol, XLogP of 10.63, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2Z)-2-[3-(2-hydroxyethyl)-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethylbenzo[e]indol-3-ium-3-yl]hexanoate is sourced from PubChem (CID 123169751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).