CID 171342060

C49H40N6Na6O21S6 — CID 171342060

IUPAC—
SMILESCc1cc(Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)ccc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3ccc(Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3C)c2)c1.[Na].[Na].[Na].[Na].[Na].[Na]
InChIInChI=1S/C49H40N6O21S6.6Na/c1-25-17-31(50-39-13-15-41(79(65,66)67)35-21-33(77(59,60)61)23-43(45(35)39)81(71,72)73)9-11-37(25)54-47(56)27-5-3-7-29(19-27)52-49(58)53-30-8-4-6-28(20-30)48(57)55-38-12-10-32(18-26(38)2)51-40-14-16-42(80(68,69)70)36-22-34(78(62,63)64)24-44(46(36)40)82(74,75)76;;;;;;/h3-24,50-51H,1-2H3,(H,54,56)(H,55,57)(H2,52,53,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;
InChIKeyJNDNUAQOEJCHGQ-UHFFFAOYSA-N
MW1379.22 g/mol
LogP5.44
Rot. Bonds16

About CID 171342060

CID 171342060 (PubChem CID 171342060) has the molecular formula C49H40N6Na6O21S6 and a molecular weight of 1379.22 g/mol.

Molecular Properties

Compound NameCID 171342060
PubChem CID171342060
Molecular FormulaC49H40N6Na6O21S6
Molecular Weight1379.22 g/mol
Exact Mass1378.00
IUPAC Name—
SMILESCc1cc(Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)ccc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3ccc(Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3C)c2)c1.[Na].[Na].[Na].[Na].[Na].[Na]
InChIInChI=1S/C49H40N6O21S6.6Na/c1-25-17-31(50-39-13-15-41(79(65,66)67)35-21-33(77(59,60)61)23-43(45(35)39)81(71,72)73)9-11-37(25)54-47(56)27-5-3-7-29(19-27)52-49(58)53-30-8-4-6-28(20-30)48(57)55-38-12-10-32(18-26(38)2)51-40-14-16-42(80(68,69)70)36-22-34(78(62,63)64)24-44(46(36)40)82(74,75)76;;;;;;/h3-24,50-51H,1-2H3,(H,54,56)(H,55,57)(H2,52,53,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;
InChIKeyJNDNUAQOEJCHGQ-UHFFFAOYSA-N
XLogP5.44
TPSA449.61 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001379.22
LogP ≤ 55.44
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

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 6330745
CID 6330745
8-[[3-[[3-[(4,8-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]-3-methylnaphthalene-1,5-disulfonic acid
CID 58091300
(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-[[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
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
CID 173448929
CID 173448929
8-[[3-[[3-amino-5-[[2-methyl-5-[(4,6,8-trisulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]benzoyl]amino]-4-methylbenzoyl]amino]naphthalene-1,3,5-trisulfonic acid
CID 86736075
6-[[3-[[3-[[5-sulfo-7-(trihydroxy-λ4-sulfanyl)naphthalen-2-yl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,3-disulfonic acid
CID 59085170
disodium;4-[[3-methyl-4-[[3-[[3-[[2-methyl-4-[(4-sulfonatophenyl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]benzenesulfonate
CID 11714927
2-[[3-[[3-[(1,5-disulfonaphthalen-2-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]naphthalene-1,5-disulfonic acid
CID 21432863

Frequently Asked Questions

What is the IUPAC name of CID 171342060?
The IUPAC name of CID 171342060 (CID 171342060) is not available.
What is the SMILES notation for CID 171342060?
The canonical SMILES for CID 171342060 is Cc1cc(Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)ccc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3ccc(Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)cc3C)c2)c1.[Na].[Na].[Na].[Na].[Na].[Na].
What is the InChIKey of CID 171342060?
The InChIKey is JNDNUAQOEJCHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H40N6O21S6.6Na/c1-25-17-31(50-39-13-15-41(79(65,66)67)35-21-33(77(59,60)61)23-43(45(35)39)81(71,72)73)9-11-37(25)54-47(56)27-5-3-7-29(19-27)52-49(58)53-30-8-4-6-28(20-30)48(57)55-38-12-10-32(18-26(38)2)51-40-14-16-42(80(68,69)70)36-22-34(78(62,63)64)24-44(46(36)40)82(74,75)76;;;;;;/h3-24,50-51H,1-2H3,(H,54,56)(H,55,57)(H2,52,53,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;.
What are the key properties of CID 171342060?
CID 171342060 has a molecular weight of 1379.22 g/mol, XLogP of 5.44, 16 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171342060 is sourced from PubChem (CID 171342060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).