CID 170840187

C30H20ClN7Na5O15S4 — CID 170840187

IUPAC—
SMILESO=C(O)c1cc(S(=O)(=O)O)ccc1/N=c1\nc(Cl)[nH]/c(=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c(O)c23)[nH]1.[Na].[Na].[Na].[Na].[Na]
InChIInChI=1S/C30H20ClN7O15S4.5Na/c31-28-34-29(32-19-8-6-15(54(42,43)44)11-18(19)27(40)41)36-30(35-28)33-21-12-16(55(45,46)47)9-14-10-22(56(48,49)50)24(25(39)23(14)21)38-37-20-7-5-13-3-1-2-4-17(13)26(20)57(51,52)53;;;;;/h1-12,39H,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,32,33,34,35,36);;;;;/b38-37+;;;;;
InChIKeyLZWCQHWCROLEDA-UGPCQCMPSA-N
MW997.19 g/mol
LogP2.06
Rot. Bonds9

About CID 170840187

CID 170840187 (PubChem CID 170840187) has the molecular formula C30H20ClN7Na5O15S4 and a molecular weight of 997.19 g/mol.

Molecular Properties

Compound NameCID 170840187
PubChem CID170840187
Molecular FormulaC30H20ClN7Na5O15S4
Molecular Weight997.19 g/mol
Exact Mass995.91
IUPAC Name—
SMILESO=C(O)c1cc(S(=O)(=O)O)ccc1/N=c1\nc(Cl)[nH]/c(=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c(O)c23)[nH]1.[Na].[Na].[Na].[Na].[Na]
InChIInChI=1S/C30H20ClN7O15S4.5Na/c31-28-34-29(32-19-8-6-15(54(42,43)44)11-18(19)27(40)41)36-30(35-28)33-21-12-16(55(45,46)47)9-14-10-22(56(48,49)50)24(25(39)23(14)21)38-37-20-7-5-13-3-1-2-4-17(13)26(20)57(51,52)53;;;;;/h1-12,39H,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,32,33,34,35,36);;;;;/b38-37+;;;;;
InChIKeyLZWCQHWCROLEDA-UGPCQCMPSA-N
XLogP2.06
TPSA368.92 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.19
LogP ≤ 52.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

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

2-[[2-[7-[(2-carboxyphenyl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]imino-6-hydroxy-1H-1,3,5-triazin-4-ylidene]amino]benzoic acid
CID 136784489
CID 170842443
CID 170842443
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
CID 137239117
CID 137239117
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-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-3-[[4-[4-[[8-[(4,6-dichloro-1H-1,3,5-triazin-2-ylidene)amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]-3-propoxyphenyl]-2-propoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136859083
CID 170840400
CID 170840400
5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135787835
4,5-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 4147930
5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 142001621
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 170840187?
The IUPAC name of CID 170840187 (CID 170840187) is not available.
What is the SMILES notation for CID 170840187?
The canonical SMILES for CID 170840187 is O=C(O)c1cc(S(=O)(=O)O)ccc1/N=c1\nc(Cl)[nH]/c(=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c(O)c23)[nH]1.[Na].[Na].[Na].[Na].[Na].
What is the InChIKey of CID 170840187?
The InChIKey is LZWCQHWCROLEDA-UGPCQCMPSA-N. The full InChI is InChI=1S/C30H20ClN7O15S4.5Na/c31-28-34-29(32-19-8-6-15(54(42,43)44)11-18(19)27(40)41)36-30(35-28)33-21-12-16(55(45,46)47)9-14-10-22(56(48,49)50)24(25(39)23(14)21)38-37-20-7-5-13-3-1-2-4-17(13)26(20)57(51,52)53;;;;;/h1-12,39H,(H,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,32,33,34,35,36);;;;;/b38-37+;;;;;.
What are the key properties of CID 170840187?
CID 170840187 has a molecular weight of 997.19 g/mol, XLogP of 2.06, 9 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170840187 is sourced from PubChem (CID 170840187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).