3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate

C33H38F4N2O12S3 — CID 59147942

IUPAC3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate
SMILESCC1(CCCCS(=O)(=O)O)/C(=C\C=C\c2oc3cc(S(=O)(=O)[O-])ccc3[n+]2CCCCCC(=O)O)N(CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C33H38F4N2O12S3/c1-33(15-4-7-18-52(42,43)44)24(39(17-6-8-19-53(45,46)47)32-27(33)28(34)29(35)30(36)31(32)37)10-9-11-25-38(16-5-2-3-12-26(40)41)22-14-13-21(54(48,49)50)20-23(22)51-25/h9-11,13-14,20H,2-8,12,15-19H2,1H3,(H3-,40,41,42,43,44,45,46,47,48,49,50)
InChIKeyOTWDEJZMECPEMN-UHFFFAOYSA-N
MW826.86 g/mol
LogP5.23
Rot. Bonds19

About 3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate

3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate (PubChem CID 59147942) has the molecular formula C33H38F4N2O12S3 and a molecular weight of 826.86 g/mol. Its IUPAC name is 3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate.

Molecular Properties

Compound Name3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate
PubChem CID59147942
Molecular FormulaC33H38F4N2O12S3
Molecular Weight826.86 g/mol
Exact Mass826.15
IUPAC Name3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate
SMILESCC1(CCCCS(=O)(=O)O)/C(=C\C=C\c2oc3cc(S(=O)(=O)[O-])ccc3[n+]2CCCCCC(=O)O)N(CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C33H38F4N2O12S3/c1-33(15-4-7-18-52(42,43)44)24(39(17-6-8-19-53(45,46)47)32-27(33)28(34)29(35)30(36)31(32)37)10-9-11-25-38(16-5-2-3-12-26(40)41)22-14-13-21(54(48,49)50)20-23(22)51-25/h9-11,13-14,20H,2-8,12,15-19H2,1H3,(H3-,40,41,42,43,44,45,46,47,48,49,50)
InChIKeyOTWDEJZMECPEMN-UHFFFAOYSA-N
XLogP5.23
TPSA223.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.86
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate?
The IUPAC name of 3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate (CID 59147942) is 3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate.
What is the SMILES notation for 3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate?
The canonical SMILES for 3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate is CC1(CCCCS(=O)(=O)O)/C(=C\C=C\c2oc3cc(S(=O)(=O)[O-])ccc3[n+]2CCCCCC(=O)O)N(CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate?
The InChIKey is OTWDEJZMECPEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F4N2O12S3/c1-33(15-4-7-18-52(42,43)44)24(39(17-6-8-19-53(45,46)47)32-27(33)28(34)29(35)30(36)31(32)37)10-9-11-25-38(16-5-2-3-12-26(40)41)22-14-13-21(54(48,49)50)20-23(22)51-25/h9-11,13-14,20H,2-8,12,15-19H2,1H3,(H3-,40,41,42,43,44,45,46,47,48,49,50).
What are the key properties of 3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate?
3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate has a molecular weight of 826.86 g/mol, XLogP of 5.23, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-carboxypentyl)-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate is sourced from PubChem (CID 59147942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).