CID 170842443

C41H30ClKN9NaO26S8 — CID 170842443

IUPAC—
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)ccc(/N=c4\nc(Cl)[nH]/c(=N\c5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(/N=N/c7ccc8c(S(=O)(=O)O)cccc8c7S(=O)(=O)O)c(O)c56)[nH]4)c3c2O)cc1.[K].[Na]
InChIInChI=1S/C41H30ClN9O26S8.K.Na/c42-39-45-40(43-25-10-11-29(81(62,63)64)24-17-31(83(68,69)70)35(37(53)33(24)25)50-48-19-4-6-20(7-5-19)78(54,55)13-12-77-85(74,75)76)47-41(46-39)44-27-16-21(79(56,57)58)14-18-15-30(82(65,66)67)34(36(52)32(18)27)51-49-26-9-8-22-23(38(26)84(71,72)73)2-1-3-28(22)80(59,60)61;;/h1-11,14-17,52-53H,12-13H2,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,43,44,45,46,47);;/b50-48+,51-49+;;
InChIKeyKBOXBAKJSIXHMX-BRTKAWSZSA-N
MW1418.80 g/mol
LogP3.87
Rot. Bonds17

About CID 170842443

CID 170842443 (PubChem CID 170842443) has the molecular formula C41H30ClKN9NaO26S8 and a molecular weight of 1418.80 g/mol.

Molecular Properties

Compound NameCID 170842443
PubChem CID170842443
Molecular FormulaC41H30ClKN9NaO26S8
Molecular Weight1418.80 g/mol
Exact Mass1416.83
IUPAC Name—
SMILESO=S(=O)(O)OCCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)ccc(/N=c4\nc(Cl)[nH]/c(=N\c5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(/N=N/c7ccc8c(S(=O)(=O)O)cccc8c7S(=O)(=O)O)c(O)c56)[nH]4)c3c2O)cc1.[K].[Na]
InChIInChI=1S/C41H30ClN9O26S8.K.Na/c42-39-45-40(43-25-10-11-29(81(62,63)64)24-17-31(83(68,69)70)35(37(53)33(24)25)50-48-19-4-6-20(7-5-19)78(54,55)13-12-77-85(74,75)76)47-41(46-39)44-27-16-21(79(56,57)58)14-18-15-30(82(65,66)67)34(36(52)32(18)27)51-49-26-9-8-22-23(38(26)84(71,72)73)2-1-3-28(22)80(59,60)61;;/h1-11,14-17,52-53H,12-13H2,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,43,44,45,46,47);;/b50-48+,51-49+;;
InChIKeyKBOXBAKJSIXHMX-BRTKAWSZSA-N
XLogP3.87
TPSA583.05 Ų
H-Bond Donors11
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001418.80
LogP ≤ 53.87
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-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
CID 170840187
CID 170840187
5-[[6-chloro-4-[5-[[6-chloro-4-(3-sulfophenyl)imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136778456
CID 170845283
CID 170845283
2-[[8-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 136506832
5-[[4-chloro-6-[[3-oxo-3-[3-(2-sulfooxyethylsulfonyl)anilino]propyl]amino]-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136759356
2-[[8-[[4-chloro-6-[5-(2-hydroxyethylamino)-4-sulfo-2-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-1-hydroxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135612259
3-[[5-[[6-chloro-4-[3-(2-sulfooxyethylsulfonyl)phenyl]imino-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-4-hydroxy-6-(3-sulfoanilino)naphthalene-2-sulfonic acid
CID 136705067
5-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-4-hydroxy-3-[[4-[4-[(1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136731359
5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 165360424
tetrasodium;5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 139594795
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

Frequently Asked Questions

What is the IUPAC name of CID 170842443?
The IUPAC name of CID 170842443 (CID 170842443) is not available.
What is the SMILES notation for CID 170842443?
The canonical SMILES for CID 170842443 is O=S(=O)(O)OCCS(=O)(=O)c1ccc(/N=N/c2c(S(=O)(=O)O)cc3c(S(=O)(=O)O)ccc(/N=c4\nc(Cl)[nH]/c(=N\c5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(/N=N/c7ccc8c(S(=O)(=O)O)cccc8c7S(=O)(=O)O)c(O)c56)[nH]4)c3c2O)cc1.[K].[Na].
What is the InChIKey of CID 170842443?
The InChIKey is KBOXBAKJSIXHMX-BRTKAWSZSA-N. The full InChI is InChI=1S/C41H30ClN9O26S8.K.Na/c42-39-45-40(43-25-10-11-29(81(62,63)64)24-17-31(83(68,69)70)35(37(53)33(24)25)50-48-19-4-6-20(7-5-19)78(54,55)13-12-77-85(74,75)76)47-41(46-39)44-27-16-21(79(56,57)58)14-18-15-30(82(65,66)67)34(36(52)32(18)27)51-49-26-9-8-22-23(38(26)84(71,72)73)2-1-3-28(22)80(59,60)61;;/h1-11,14-17,52-53H,12-13H2,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H2,43,44,45,46,47);;/b50-48+,51-49+;;.
What are the key properties of CID 170842443?
CID 170842443 has a molecular weight of 1418.80 g/mol, XLogP of 3.87, 17 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170842443 is sourced from PubChem (CID 170842443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).