CID 158105307

C126H80N16Na6O18S6+4 — CID 158105307

IUPAC—
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[CH3-].[CH3-].[CH3-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].c1ccc(-c2c3c(cc4ccccc24)C2=[N+]4C3=Nc3c5cc6ccccc6c(-c6ccccc6)c5c5n3C43n4c(c6cc7ccccc7c(-c7ccccc7)c6c4=N2)=NC2=[N+]3C(=N5)c3cc4c(cc32)C2=Nc3c5c(-c6ccccc6)c6ccccc6cc5c5n3C36n7c(c8cc9ccccc9c(-c9ccccc9)c8c7=NC7=[N+]3C(=N5)c3c7cc5ccccc5c3-c3ccccc3)=NC4=[N+]26)cc1
InChIInChI=1S/C120H62N16.3CH4O3S.3CH3.6Na.3O3S/c1-7-31-63(32-8-1)91-75-49-25-19-43-69(75)55-85-97(91)115-125-111-89-59-73-47-23-29-53-79(73)95(67-39-15-5-16-40-67)101(89)117-127-109-87-57-71-45-21-27-51-77(71)93(65-35-11-3-12-36-65)99(87)113-123-105-83-62-82-84(61-81(83)103-121-107(85)131(115)119(129(103)105,133(109)113)135(111)117)106-124-114-100-88(58-72-46-22-28-52-78(72)94(100)66-37-13-4-14-38-66)110-128-118-102-90(60-74-48-24-30-54-80(74)96(102)68-41-17-6-18-42-68)112-126-116-98-86(108-122-104(82)130(106)120(132(108)116,134(110)114)136(112)118)56-70-44-20-26-50-76(70)92(98)64-33-9-2-10-34-64;3*1-5(2,3)4;;;;;;;;;;3*1-4(2)3/h1-62H;3*1H3,(H,2,3,4);3*1H3;;;;;;;;;/q+4;;;;3*-1;6*+1;;;/p-3
InChIKeyQLEXHSQATDMNLU-UHFFFAOYSA-K
MW2436.46 g/mol
LogP0.50
Rot. Bonds6

About CID 158105307

CID 158105307 (PubChem CID 158105307) has the molecular formula C126H80N16Na6O18S6+4 and a molecular weight of 2436.46 g/mol.

Molecular Properties

Compound NameCID 158105307
PubChem CID158105307
Molecular FormulaC126H80N16Na6O18S6+4
Molecular Weight2436.46 g/mol
Exact Mass2434.35
IUPAC Name—
SMILESCS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[CH3-].[CH3-].[CH3-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].c1ccc(-c2c3c(cc4ccccc24)C2=[N+]4C3=Nc3c5cc6ccccc6c(-c6ccccc6)c5c5n3C43n4c(c6cc7ccccc7c(-c7ccccc7)c6c4=N2)=NC2=[N+]3C(=N5)c3cc4c(cc32)C2=Nc3c5c(-c6ccccc6)c6ccccc6cc5c5n3C36n7c(c8cc9ccccc9c(-c9ccccc9)c8c7=NC7=[N+]3C(=N5)c3c7cc5ccccc5c3-c3ccccc3)=NC4=[N+]26)cc1
InChIInChI=1S/C120H62N16.3CH4O3S.3CH3.6Na.3O3S/c1-7-31-63(32-8-1)91-75-49-25-19-43-69(75)55-85-97(91)115-125-111-89-59-73-47-23-29-53-79(73)95(67-39-15-5-16-40-67)101(89)117-127-109-87-57-71-45-21-27-51-77(71)93(65-35-11-3-12-36-65)99(87)113-123-105-83-62-82-84(61-81(83)103-121-107(85)131(115)119(129(103)105,133(109)113)135(111)117)106-124-114-100-88(58-72-46-22-28-52-78(72)94(100)66-37-13-4-14-38-66)110-128-118-102-90(60-74-48-24-30-54-80(74)96(102)68-41-17-6-18-42-68)112-126-116-98-86(108-122-104(82)130(106)120(132(108)116,134(110)114)136(112)118)56-70-44-20-26-50-76(70)92(98)64-33-9-2-10-34-64;3*1-5(2,3)4;;;;;;;;;;3*1-4(2)3/h1-62H;3*1H3,(H,2,3,4);3*1H3;;;;;;;;;/q+4;;;;3*-1;6*+1;;;/p-3
InChIKeyQLEXHSQATDMNLU-UHFFFAOYSA-K
XLogP0.50
TPSA455.87 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds6
Heavy Atoms172
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002436.46
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158105307?
The IUPAC name of CID 158105307 (CID 158105307) is not available.
What is the SMILES notation for CID 158105307?
The canonical SMILES for CID 158105307 is CS(=O)(=O)[O-].CS(=O)(=O)[O-].CS(=O)(=O)[O-].O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.[CH3-].[CH3-].[CH3-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].c1ccc(-c2c3c(cc4ccccc24)C2=[N+]4C3=Nc3c5cc6ccccc6c(-c6ccccc6)c5c5n3C43n4c(c6cc7ccccc7c(-c7ccccc7)c6c4=N2)=NC2=[N+]3C(=N5)c3cc4c(cc32)C2=Nc3c5c(-c6ccccc6)c6ccccc6cc5c5n3C36n7c(c8cc9ccccc9c(-c9ccccc9)c8c7=NC7=[N+]3C(=N5)c3c7cc5ccccc5c3-c3ccccc3)=NC4=[N+]26)cc1.
What is the InChIKey of CID 158105307?
The InChIKey is QLEXHSQATDMNLU-UHFFFAOYSA-K. The full InChI is InChI=1S/C120H62N16.3CH4O3S.3CH3.6Na.3O3S/c1-7-31-63(32-8-1)91-75-49-25-19-43-69(75)55-85-97(91)115-125-111-89-59-73-47-23-29-53-79(73)95(67-39-15-5-16-40-67)101(89)117-127-109-87-57-71-45-21-27-51-77(71)93(65-35-11-3-12-36-65)99(87)113-123-105-83-62-82-84(61-81(83)103-121-107(85)131(115)119(129(103)105,133(109)113)135(111)117)106-124-114-100-88(58-72-46-22-28-52-78(72)94(100)66-37-13-4-14-38-66)110-128-118-102-90(60-74-48-24-30-54-80(74)96(102)68-41-17-6-18-42-68)112-126-116-98-86(108-122-104(82)130(106)120(132(108)116,134(110)114)136(112)118)56-70-44-20-26-50-76(70)92(98)64-33-9-2-10-34-64;3*1-5(2,3)4;;;;;;;;;;3*1-4(2)3/h1-62H;3*1H3,(H,2,3,4);3*1H3;;;;;;;;;/q+4;;;;3*-1;6*+1;;;/p-3.
What are the key properties of CID 158105307?
CID 158105307 has a molecular weight of 2436.46 g/mol, XLogP of 0.50, 6 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158105307 is sourced from PubChem (CID 158105307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).