hexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate

C53H38N6Na6O23S6 — CID 10080210

IUPAChexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate
SMILESCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3CC)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C53H44N6O23S6.6Na/c1-3-27-11-13-31(51(62)56-39-15-17-43(85(71,72)73)37-23-35(83(65,66)67)25-45(47(37)39)87(77,78)79)21-41(27)58-49(60)29-7-5-9-33(19-29)54-53(64)55-34-10-6-8-30(20-34)50(61)59-42-22-32(14-12-28(42)4-2)52(63)57-40-16-18-44(86(74,75)76)38-24-36(84(68,69)70)26-46(48(38)40)88(80,81)82;;;;;;/h5-26H,3-4H2,1-2H3,(H,56,62)(H,57,63)(H,58,60)(H,59,61)(H2,54,55,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;;;/q;6*+1/p-6
InChIKeyBHKMPGKJLBHTKQ-UHFFFAOYSA-H
MW1457.25 g/mol
LogP-12.78
Rot. Bonds18

About hexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate

hexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate (PubChem CID 10080210) has the molecular formula C53H38N6Na6O23S6 and a molecular weight of 1457.25 g/mol. Its IUPAC name is hexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate.

Molecular Properties

Compound Namehexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate
PubChem CID10080210
Molecular FormulaC53H38N6Na6O23S6
Molecular Weight1457.25 g/mol
Exact Mass1455.97
IUPAC Namehexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate
SMILESCCc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3CC)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C53H44N6O23S6.6Na/c1-3-27-11-13-31(51(62)56-39-15-17-43(85(71,72)73)37-23-35(83(65,66)67)25-45(47(37)39)87(77,78)79)21-41(27)58-49(60)29-7-5-9-33(19-29)54-53(64)55-34-10-6-8-30(20-34)50(61)59-42-22-32(14-12-28(42)4-2)52(63)57-40-16-18-44(86(74,75)76)38-24-36(84(68,69)70)26-46(48(38)40)88(80,81)82;;;;;;/h5-26H,3-4H2,1-2H3,(H,56,62)(H,57,63)(H,58,60)(H,59,61)(H2,54,55,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;;;/q;6*+1/p-6
InChIKeyBHKMPGKJLBHTKQ-UHFFFAOYSA-H
XLogP-12.78
TPSA500.73 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds18
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001457.25
LogP ≤ 5-12.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze hexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate?
The IUPAC name of hexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate (CID 10080210) is hexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate.
What is the SMILES notation for hexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate?
The canonical SMILES for hexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate is CCc1ccc(C(=O)Nc2ccc(S(=O)(=O)[O-])c3cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)[O-])c5cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c45)ccc3CC)c2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate?
The InChIKey is BHKMPGKJLBHTKQ-UHFFFAOYSA-H. The full InChI is InChI=1S/C53H44N6O23S6.6Na/c1-3-27-11-13-31(51(62)56-39-15-17-43(85(71,72)73)37-23-35(83(65,66)67)25-45(47(37)39)87(77,78)79)21-41(27)58-49(60)29-7-5-9-33(19-29)54-53(64)55-34-10-6-8-30(20-34)50(61)59-42-22-32(14-12-28(42)4-2)52(63)57-40-16-18-44(86(74,75)76)38-24-36(84(68,69)70)26-46(48(38)40)88(80,81)82;;;;;;/h5-26H,3-4H2,1-2H3,(H,56,62)(H,57,63)(H,58,60)(H,59,61)(H2,54,55,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82);;;;;;/q;6*+1/p-6.
What are the key properties of hexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate?
hexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate has a molecular weight of 1457.25 g/mol, XLogP of -12.78, 18 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;8-[[4-ethyl-3-[[3-[[3-[[2-ethyl-5-[(4,6,8-trisulfonatonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-1,3,5-trisulfonate is sourced from PubChem (CID 10080210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).