CID 170841345

C29H30N6Na4O20S6 — CID 170841345

IUPAC—
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cccc(C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O)c3)c(O)c12.[Na].[Na].[Na].[Na]
InChIInChI=1S/C29H30N6O20S6.4Na/c30-25-24-18(15-22(58(42,43)44)26(25)34-32-19-4-6-21(7-5-19)57(40,41)13-10-55-61(51,52)53)16-23(59(45,46)47)27(28(24)36)35-33-20-3-1-2-17(14-20)29(37)31-8-11-56(38,39)12-9-54-60(48,49)50;;;;/h1-7,14-16,36H,8-13,30H2,(H,31,37)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;/b34-32+,35-33+;;;;
InChIKeyYEXKPFLGNIQDQJ-FIZZRKCISA-N
MW1066.94 g/mol
LogP0.49
Rot. Bonds19

About CID 170841345

CID 170841345 (PubChem CID 170841345) has the molecular formula C29H30N6Na4O20S6 and a molecular weight of 1066.94 g/mol.

Molecular Properties

Compound NameCID 170841345
PubChem CID170841345
Molecular FormulaC29H30N6Na4O20S6
Molecular Weight1066.94 g/mol
Exact Mass1065.94
IUPAC Name—
SMILESNc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cccc(C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O)c3)c(O)c12.[Na].[Na].[Na].[Na]
InChIInChI=1S/C29H30N6O20S6.4Na/c30-25-24-18(15-22(58(42,43)44)26(25)34-32-19-4-6-21(7-5-19)57(40,41)13-10-55-61(51,52)53)16-23(59(45,46)47)27(28(24)36)35-33-20-3-1-2-17(14-20)29(37)31-8-11-56(38,39)12-9-54-60(48,49)50;;;;/h1-7,14-16,36H,8-13,30H2,(H,31,37)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;/b34-32+,35-33+;;;;
InChIKeyYEXKPFLGNIQDQJ-FIZZRKCISA-N
XLogP0.49
TPSA429.01 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001066.94
LogP ≤ 50.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-5-hydroxy-3-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137274565
tetrasodium;4-amino-5-hydroxy-3,6-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 135571104
5-amino-3-[(4,5-difluoro-2-sulfophenyl)diazenyl]-4-hydroxy-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 143998711
5-amino-4-hydroxy-3-[[2-methoxy-5-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-6-[[3-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 137129777
2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 21028687
4-amino-3-[[4-[[4-fluoro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-5-hydroxynaphthalene-2-sulfonic acid
CID 137006072
4-amino-5-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 135984618
[4-[[1-amino-8-hydroxy-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]phenyl]sulfonyl-[4-[(2,4-diamino-5-methoxyphenyl)diazenyl]phenyl]azanide
CID 143475738
4-amino-5-hydroxy-6-[(4-methylphenyl)diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid;sulfur trioxide
CID 136503741
5-acetamido-4-hydroxy-3-[[6-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165367110
4-amino-3-[[3-[2-[2-[2-[[20-[2-[2-[3-[[1-amino-7-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-8-hydroxy-6-methyl-3-sulfonaphthalen-2-yl]diazenyl]phenyl]sulfonylethoxy]ethyl-[2-(undecanoylamino)ethyl]amino]-20-oxoicosanoyl]amino]ethyl-decanoylamino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-6-[[4-[2-[2-[decanoyl-[2-(dodecanoylamino)ethyl]amino]ethoxy]ethylsulfonyl]phenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 158586530
trisodium;5-amino-3-[(3-nitrophenyl)diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 170853937

Frequently Asked Questions

What is the IUPAC name of CID 170841345?
The IUPAC name of CID 170841345 (CID 170841345) is not available.
What is the SMILES notation for CID 170841345?
The canonical SMILES for CID 170841345 is Nc1c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cccc(C(=O)NCCS(=O)(=O)CCOS(=O)(=O)O)c3)c(O)c12.[Na].[Na].[Na].[Na].
What is the InChIKey of CID 170841345?
The InChIKey is YEXKPFLGNIQDQJ-FIZZRKCISA-N. The full InChI is InChI=1S/C29H30N6O20S6.4Na/c30-25-24-18(15-22(58(42,43)44)26(25)34-32-19-4-6-21(7-5-19)57(40,41)13-10-55-61(51,52)53)16-23(59(45,46)47)27(28(24)36)35-33-20-3-1-2-17(14-20)29(37)31-8-11-56(38,39)12-9-54-60(48,49)50;;;;/h1-7,14-16,36H,8-13,30H2,(H,31,37)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;/b34-32+,35-33+;;;;.
What are the key properties of CID 170841345?
CID 170841345 has a molecular weight of 1066.94 g/mol, XLogP of 0.49, 19 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170841345 is sourced from PubChem (CID 170841345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).