CID 6330745

C35H26N4NaO21S6 — CID 6330745

IUPAC—
SMILESO=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)Nc1cccc(C(=O)Nc2cccc3c(S(=O)(=O)O)c(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1.[Na]
InChIInChI=1S/C35H26N4O21S6.Na/c40-33(38-24-9-3-8-22-30(24)28(64(52,53)54)16-29(65(55,56)57)32(22)66(58,59)60)17-4-1-6-19(12-17)36-35(42)37-20-7-2-5-18(13-20)34(41)39-25-10-11-26(62(46,47)48)23-14-21(61(43,44)45)15-27(31(23)25)63(49,50)51;/h1-16H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);
InChIKeyOEEYRTLBAVTBHN-UHFFFAOYSA-N
MW1053.99 g/mol
LogP3.24
Rot. Bonds12

About CID 6330745

CID 6330745 (PubChem CID 6330745) has the molecular formula C35H26N4NaO21S6 and a molecular weight of 1053.99 g/mol.

Molecular Properties

Compound NameCID 6330745
PubChem CID6330745
Molecular FormulaC35H26N4NaO21S6
Molecular Weight1053.99 g/mol
Exact Mass1052.93
IUPAC Name—
SMILESO=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)Nc1cccc(C(=O)Nc2cccc3c(S(=O)(=O)O)c(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1.[Na]
InChIInChI=1S/C35H26N4O21S6.Na/c40-33(38-24-9-3-8-22-30(24)28(64(52,53)54)16-29(65(55,56)57)32(22)66(58,59)60)17-4-1-6-19(12-17)36-35(42)37-20-7-2-5-18(13-20)34(41)39-25-10-11-26(62(46,47)48)23-14-21(61(43,44)45)15-27(31(23)25)63(49,50)51;/h1-16H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);
InChIKeyOEEYRTLBAVTBHN-UHFFFAOYSA-N
XLogP3.24
TPSA425.55 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.99
LogP ≤ 53.24
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-[[3-[[3-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 4466
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4-sulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 177289223
CID 171342060
CID 171342060
8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid
CID 58091300
2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid
CID 21432863
(2S)-2,6-diaminohexanoic acid;8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 45101500
8-[[2-sulfo-3-[[2-sulfo-3-[(3,5,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,4,6-trisulfonic acid
CID 22756246
7-[[3-[[3-[[3-[[3-[(6,8-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 11788083
6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 59085170
4-[(3-aminobenzoyl)amino]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 3018000
CID 6331086
CID 6331086
8-[[4-methyl-3-[[3-[[3-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]carbamoylamino]phenyl]sulfonylamino]phenyl]sulfonylamino]naphthalene-1,3,5-trisulfonic acid
CID 23335188

Frequently Asked Questions

What is the IUPAC name of CID 6330745?
The IUPAC name of CID 6330745 (CID 6330745) is not available.
What is the SMILES notation for CID 6330745?
The canonical SMILES for CID 6330745 is O=C(Nc1cccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1)Nc1cccc(C(=O)Nc2cccc3c(S(=O)(=O)O)c(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c1.[Na].
What is the InChIKey of CID 6330745?
The InChIKey is OEEYRTLBAVTBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N4O21S6.Na/c40-33(38-24-9-3-8-22-30(24)28(64(52,53)54)16-29(65(55,56)57)32(22)66(58,59)60)17-4-1-6-19(12-17)36-35(42)37-20-7-2-5-18(13-20)34(41)39-25-10-11-26(62(46,47)48)23-14-21(61(43,44)45)15-27(31(23)25)63(49,50)51;/h1-16H,(H,38,40)(H,39,41)(H2,36,37,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);.
What are the key properties of CID 6330745?
CID 6330745 has a molecular weight of 1053.99 g/mol, XLogP of 3.24, 12 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6330745 is sourced from PubChem (CID 6330745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).