tetrasodium;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate

About tetrasodium;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate

tetrasodium;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate (PubChem CID 135972022) has the molecular formula C47H49ClN2Na4O15S5 and a molecular weight of 1169.66 g/mol. Its IUPAC name is tetrasodium;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate.

Molecular Properties

Compound Name	tetrasodium;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate
PubChem CID	135972022
Molecular Formula	C47H49ClN2Na4O15S5
Molecular Weight	1169.66 g/mol
Exact Mass	1168.10
IUPAC Name	tetrasodium;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate
SMILES	Cc1cc(SOO[O-])c2c3c(ccc2c1)N(CCCCS(=O)(=O)[O-])/C(=C/C=C1CCCC(C=CC2=[N+](CCCCS(=O)(=O)[O-])c4ccc5cc(SOO[O-])cc(S(=O)(=O)[O-])c5c4C2(C)C)=C1Cl)C3(C)C.[Na+].[Na+].[Na+].[Na+]
InChI	InChI=1S/C47H53ClN2O15S5.4Na/c1-29-25-32-13-17-35-43(41(32)37(26-29)67-65-63-52)46(2,3)39(49(35)21-6-8-23-68(53,54)55)19-15-30-11-10-12-31(45(30)48)16-20-40-47(4,5)44-36(50(40)22-7-9-24-69(56,57)58)18-14-33-27-34(66-64-62-51)28-38(42(33)44)70(59,60)61;;;;/h13-20,25-28H,6-12,21-24H2,1-5H3,(H4-,51,52,53,54,55,56,57,58,59,60,61);;;;/q;4*+1/p-4
InChIKey	PNGHIUFZZQVXPW-UHFFFAOYSA-J
XLogP	-4.45
TPSA	260.89 Å²
H-Bond Donors
H-Bond Acceptors	18
Rotatable Bonds	20
Heavy Atoms	74
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.66
LogP ≤ 5	-4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate?

The IUPAC name of tetrasodium;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate (CID 135972022) is tetrasodium;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate.

What is the SMILES notation for tetrasodium;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate?

The canonical SMILES for tetrasodium;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate is Cc1cc(SOO[O-])c2c3c(ccc2c1)N(CCCCS(=O)(=O)[O-])/C(=C/C=C1CCCC(C=CC2=[N+](CCCCS(=O)(=O)[O-])c4ccc5cc(SOO[O-])cc(S(=O)(=O)[O-])c5c4C2(C)C)=C1Cl)C3(C)C.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate?

The InChIKey is PNGHIUFZZQVXPW-UHFFFAOYSA-J. The full InChI is InChI=1S/C47H53ClN2O15S5.4Na/c1-29-25-32-13-17-35-43(41(32)37(26-29)67-65-63-52)46(2,3)39(49(35)21-6-8-23-68(53,54)55)19-15-30-11-10-12-31(45(30)48)16-20-40-47(4,5)44-36(50(40)22-7-9-24-69(56,57)58)18-14-33-27-34(66-64-62-51)28-38(42(33)44)70(59,60)61;;;;/h13-20,25-28H,6-12,21-24H2,1-5H3,(H4-,51,52,53,54,55,56,57,58,59,60,61);;;;/q;4*+1/p-4.

What are the key properties of tetrasodium;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate?

Where does this data come from?

All data for tetrasodium;2-[2-[2-chloro-3-[(2E)-2-[1,1,7-trimethyl-9-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-1,1-dimethyl-7-oxidoperoxysulfanyl-3-(4-sulfonatobutyl)benzo[e]indol-3-ium-9-sulfonate is sourced from PubChem (CID 135972022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).