CID 170840400

C30H22Cl3N11Na3O10S3 — CID 170840400

IUPAC—
SMILESC/N=c1\[nH]/c(=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4S(=O)(=O)O)c(O)c23)[nH]/c(=N/c2cccc(/N=c3\[nH]c(Cl)nc(Cl)c3Cl)c2)[nH]1.[Na].[Na].[Na]
InChIInChI=1S/C30H22Cl3N11O10S3.3Na/c1-34-28-40-29(36-15-6-4-5-14(11-15)35-26-22(31)25(32)38-27(33)39-26)42-30(41-28)37-18-12-16(55(46,47)48)9-13-10-20(57(52,53)54)23(24(45)21(13)18)44-43-17-7-2-3-8-19(17)56(49,50)51;;;/h2-12,45H,1H3,(H,35,38,39)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H3,34,36,37,40,41,42);;;/b44-43+;;;
InChIKeyZHQVLFUWDLSMLM-ZKAYOWDDSA-N
MW968.10 g/mol
LogP3.45
Rot. Bonds8

About CID 170840400

CID 170840400 (PubChem CID 170840400) has the molecular formula C30H22Cl3N11Na3O10S3 and a molecular weight of 968.10 g/mol.

Molecular Properties

Compound NameCID 170840400
PubChem CID170840400
Molecular FormulaC30H22Cl3N11Na3O10S3
Molecular Weight968.10 g/mol
Exact Mass965.95
IUPAC Name—
SMILESC/N=c1\[nH]/c(=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4S(=O)(=O)O)c(O)c23)[nH]/c(=N/c2cccc(/N=c3\[nH]c(Cl)nc(Cl)c3Cl)c2)[nH]1.[Na].[Na].[Na]
InChIInChI=1S/C30H22Cl3N11O10S3.3Na/c1-34-28-40-29(36-15-6-4-5-14(11-15)35-26-22(31)25(32)38-27(33)39-26)42-30(41-28)37-18-12-16(55(46,47)48)9-13-10-20(57(52,53)54)23(24(45)21(13)18)44-43-17-7-2-3-8-19(17)56(49,50)51;;;/h2-12,45H,1H3,(H,35,38,39)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H3,34,36,37,40,41,42);;;/b44-43+;;;
InChIKeyZHQVLFUWDLSMLM-ZKAYOWDDSA-N
XLogP3.45
TPSA333.55 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500968.10
LogP ≤ 53.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

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

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-[[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
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
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
CID 170840187
CID 170840187
CID 170842443
CID 170842443
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
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
3-[(4-bromo-2-sulfophenyl)diazenyl]-4,5-dihydroxy-6-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136806516
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
(E)-4-[[8-hydroxy-3,6-disulfo-7-[(2-sulfophenyl)diazenyl]naphthalen-1-yl]amino]-4-oxobut-2-enoic acid
CID 136771305

Frequently Asked Questions

What is the IUPAC name of CID 170840400?
The IUPAC name of CID 170840400 (CID 170840400) is not available.
What is the SMILES notation for CID 170840400?
The canonical SMILES for CID 170840400 is C/N=c1\[nH]/c(=N/c2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4S(=O)(=O)O)c(O)c23)[nH]/c(=N/c2cccc(/N=c3\[nH]c(Cl)nc(Cl)c3Cl)c2)[nH]1.[Na].[Na].[Na].
What is the InChIKey of CID 170840400?
The InChIKey is ZHQVLFUWDLSMLM-ZKAYOWDDSA-N. The full InChI is InChI=1S/C30H22Cl3N11O10S3.3Na/c1-34-28-40-29(36-15-6-4-5-14(11-15)35-26-22(31)25(32)38-27(33)39-26)42-30(41-28)37-18-12-16(55(46,47)48)9-13-10-20(57(52,53)54)23(24(45)21(13)18)44-43-17-7-2-3-8-19(17)56(49,50)51;;;/h2-12,45H,1H3,(H,35,38,39)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H3,34,36,37,40,41,42);;;/b44-43+;;;.
What are the key properties of CID 170840400?
CID 170840400 has a molecular weight of 968.10 g/mol, XLogP of 3.45, 8 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170840400 is sourced from PubChem (CID 170840400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).