CID 170851328

C36H35Cl2KLiN17NaO15S4 — CID 170851328

IUPAC—
SMILESC/N=C(\O)CN(C)c1nc(Cl)n/c(=N\c2ccc(S(=O)(=O)O)c(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(/N=c6\nc(Cl)nc(N(C)C/C(O)=N/C)[nH]6)ccc5S(=O)(=O)O)c(O)c4c3N)c2)[nH]1.[K].[Li].[Na]
InChIInChI=1S/C36H35Cl2N17O15S4.K.Li.Na/c1-40-24(56)13-54(3)35-46-31(37)44-33(48-35)42-16-5-7-20(71(59,60)61)18(11-16)50-52-28-22(73(65,66)67)9-15-10-23(74(68,69)70)29(30(58)26(15)27(28)39)53-51-19-12-17(6-8-21(19)72(62,63)64)43-34-45-32(38)47-36(49-34)55(4)14-25(57)41-2;;;/h5-12,58H,13-14,39H2,1-4H3,(H,40,56)(H,41,57)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,42,44,46,48)(H,43,45,47,49);;;/b52-50+,53-51+;;;
InChIKeyAJHUDYSIVNLRLA-HALJYJFASA-N
MW1213.98 g/mol
LogP2.86
Rot. Bonds16

About CID 170851328

CID 170851328 (PubChem CID 170851328) has the molecular formula C36H35Cl2KLiN17NaO15S4 and a molecular weight of 1213.98 g/mol.

Molecular Properties

Compound NameCID 170851328
PubChem CID170851328
Molecular FormulaC36H35Cl2KLiN17NaO15S4
Molecular Weight1213.98 g/mol
Exact Mass1212.05
IUPAC Name—
SMILESC/N=C(\O)CN(C)c1nc(Cl)n/c(=N\c2ccc(S(=O)(=O)O)c(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(/N=c6\nc(Cl)nc(N(C)C/C(O)=N/C)[nH]6)ccc5S(=O)(=O)O)c(O)c4c3N)c2)[nH]1.[K].[Li].[Na]
InChIInChI=1S/C36H35Cl2N17O15S4.K.Li.Na/c1-40-24(56)13-54(3)35-46-31(37)44-33(48-35)42-16-5-7-20(71(59,60)61)18(11-16)50-52-28-22(73(65,66)67)9-15-10-23(74(68,69)70)29(30(58)26(15)27(28)39)53-51-19-12-17(6-8-21(19)72(62,63)64)43-34-45-32(38)47-36(49-34)55(4)14-25(57)41-2;;;/h5-12,58H,13-14,39H2,1-4H3,(H,40,56)(H,41,57)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,42,44,46,48)(H,43,45,47,49);;;/b52-50+,53-51+;;;
InChIKeyAJHUDYSIVNLRLA-HALJYJFASA-N
XLogP2.86
TPSA492.69 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001213.98
LogP ≤ 52.86
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxy-6-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 137271500
4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136722848
4-amino-3,6-bis[[5-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135730189
4-[[4-[3-[[8-amino-7-[(2,5-disulfophenyl)diazenyl]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-4-sulfoanilino]-6-chloro-1,3,5-triazin-2-yl]amino]benzoic acid
CID 135570875
4-amino-3-[[5-[[6-chloro-4-[4-(2-sulfooxyethylsulfonyl)anilino]-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-6-[(1,5-disulfonaphthalen-2-yl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 170841895
5-amino-3-[[5-[[4,6-bis(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 177460697
4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135437239
2-[[6-chloro-4-[3-[[[4-chloro-6-[5-hydroxy-1,7-disulfo-6-[(5-sulfonaphthalen-2-yl)diazenyl]naphthalen-2-yl]imino-1H-1,3,5-triazin-2-yl]-methylamino]methyl]phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-6-[(1,5-disulfonaphthalen-2-yl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 137272785
pentasodium;5-amino-3-[[3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-sulfonatophenyl]diazenyl]-6-[(2,5-disulfonatophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonate
CID 135755626
4-amino-5-hydroxy-3-(methyldiazenyl)-6-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 135854949
4-amino-3-[[5-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2-methylphenyl]diazenyl]-6-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-7-methylnaphthalene-2-sulfonic acid
CID 135829738
potassium;sodium;5-[[4-chloro-6-[4-[[2-chloro-6-[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]imino-1H-1,3,5-triazin-4-yl]amino]-N-methylanilino]-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 170841353

Frequently Asked Questions

What is the IUPAC name of CID 170851328?
The IUPAC name of CID 170851328 (CID 170851328) is not available.
What is the SMILES notation for CID 170851328?
The canonical SMILES for CID 170851328 is C/N=C(\O)CN(C)c1nc(Cl)n/c(=N\c2ccc(S(=O)(=O)O)c(/N=N/c3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)c(/N=N/c5cc(/N=c6\nc(Cl)nc(N(C)C/C(O)=N/C)[nH]6)ccc5S(=O)(=O)O)c(O)c4c3N)c2)[nH]1.[K].[Li].[Na].
What is the InChIKey of CID 170851328?
The InChIKey is AJHUDYSIVNLRLA-HALJYJFASA-N. The full InChI is InChI=1S/C36H35Cl2N17O15S4.K.Li.Na/c1-40-24(56)13-54(3)35-46-31(37)44-33(48-35)42-16-5-7-20(71(59,60)61)18(11-16)50-52-28-22(73(65,66)67)9-15-10-23(74(68,69)70)29(30(58)26(15)27(28)39)53-51-19-12-17(6-8-21(19)72(62,63)64)43-34-45-32(38)47-36(49-34)55(4)14-25(57)41-2;;;/h5-12,58H,13-14,39H2,1-4H3,(H,40,56)(H,41,57)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,42,44,46,48)(H,43,45,47,49);;;/b52-50+,53-51+;;;.
What are the key properties of CID 170851328?
CID 170851328 has a molecular weight of 1213.98 g/mol, XLogP of 2.86, 16 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170851328 is sourced from PubChem (CID 170851328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).