8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid

C52H36N4O17S4 — CID 58091195

IUPAC8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2c(NC(=O)c3cccc4[nH]c(=O)c5cc(CC(=O)Cc6ccc7c(c6)c(=O)[nH]c6cccc(C(=O)Nc8ccc(S(=O)(=O)O)c9cccc(S(=O)(=O)O)c89)c67)ccc5c34)ccc(S(=O)(=O)O)c2c1
InChIInChI=1S/C52H36N4O17S4/c1-25-19-36-42(75(65,66)67)18-16-40(48(36)44(20-25)77(71,72)73)56-50(59)33-7-3-9-38-46(33)30-14-12-27(24-35(30)52(61)54-38)22-28(57)21-26-11-13-29-34(23-26)51(60)53-37-8-2-6-32(45(29)37)49(58)55-39-15-17-41(74(62,63)64)31-5-4-10-43(47(31)39)76(68,69)70/h2-20,23-24H,21-22H2,1H3,(H,53,60)(H,54,61)(H,55,58)(H,56,59)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)
InChIKeyFDRJOCROPSGHQJ-UHFFFAOYSA-N
MW1117.14 g/mol
LogP7.14
Rot. Bonds12

About 8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid

8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid (PubChem CID 58091195) has the molecular formula C52H36N4O17S4 and a molecular weight of 1117.14 g/mol. Its IUPAC name is 8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid
PubChem CID58091195
Molecular FormulaC52H36N4O17S4
Molecular Weight1117.14 g/mol
Exact Mass1116.10
IUPAC Name8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid
SMILESCc1cc(S(=O)(=O)O)c2c(NC(=O)c3cccc4[nH]c(=O)c5cc(CC(=O)Cc6ccc7c(c6)c(=O)[nH]c6cccc(C(=O)Nc8ccc(S(=O)(=O)O)c9cccc(S(=O)(=O)O)c89)c67)ccc5c34)ccc(S(=O)(=O)O)c2c1
InChIInChI=1S/C52H36N4O17S4/c1-25-19-36-42(75(65,66)67)18-16-40(48(36)44(20-25)77(71,72)73)56-50(59)33-7-3-9-38-46(33)30-14-12-27(24-35(30)52(61)54-38)22-28(57)21-26-11-13-29-34(23-26)51(60)53-37-8-2-6-32(45(29)37)49(58)55-39-15-17-41(74(62,63)64)31-5-4-10-43(47(31)39)76(68,69)70/h2-20,23-24H,21-22H2,1H3,(H,53,60)(H,54,61)(H,55,58)(H,56,59)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)
InChIKeyFDRJOCROPSGHQJ-UHFFFAOYSA-N
XLogP7.14
TPSA358.47 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.14
LogP ≤ 57.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid?
The IUPAC name of 8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid (CID 58091195) is 8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid.
What is the SMILES notation for 8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid?
The canonical SMILES for 8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid is Cc1cc(S(=O)(=O)O)c2c(NC(=O)c3cccc4[nH]c(=O)c5cc(CC(=O)Cc6ccc7c(c6)c(=O)[nH]c6cccc(C(=O)Nc8ccc(S(=O)(=O)O)c9cccc(S(=O)(=O)O)c89)c67)ccc5c34)ccc(S(=O)(=O)O)c2c1.
What is the InChIKey of 8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid?
The InChIKey is FDRJOCROPSGHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N4O17S4/c1-25-19-36-42(75(65,66)67)18-16-40(48(36)44(20-25)77(71,72)73)56-50(59)33-7-3-9-38-46(33)30-14-12-27(24-35(30)52(61)54-38)22-28(57)21-26-11-13-29-34(23-26)51(60)53-37-8-2-6-32(45(29)37)49(58)55-39-15-17-41(74(62,63)64)31-5-4-10-43(47(31)39)76(68,69)70/h2-20,23-24H,21-22H2,1H3,(H,53,60)(H,54,61)(H,55,58)(H,56,59)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73).
What are the key properties of 8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid?
8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid has a molecular weight of 1117.14 g/mol, XLogP of 7.14, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[8-[3-[1-[(4,8-disulfonaphthalen-1-yl)carbamoyl]-6-oxo-5H-phenanthridin-8-yl]-2-oxopropyl]-6-oxo-5H-phenanthridine-1-carbonyl]amino]-3-methylnaphthalene-1,5-disulfonic acid is sourced from PubChem (CID 58091195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).