4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide

C28H32Cl2I4N6O12 — CID 162345328

IUPAC4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide
SMILESO=C(NC(CO)CO)c1c(Cl)c(/N=N/c2c(Cl)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c2I)c(I)c(C(=O)NC(CO)CO)c1I
InChIInChI=1S/C28H32Cl2I4N6O12/c29-17-13(25(49)35-9(1-41)2-42)19(31)15(27(51)37-11(5-45)6-46)21(33)23(17)39-40-24-18(30)14(26(50)36-10(3-43)4-44)20(32)16(22(24)34)28(52)38-12(7-47)8-48/h9-12,41-48H,1-8H2,(H,35,49)(H,36,50)(H,37,51)(H,38,52)/b40-39+
InChIKeyMPYMVIBDCDAXFM-XQQUEIPISA-N
MW1223.12 g/mol
LogP0.16
Rot. Bonds18

About 4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide

4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide (PubChem CID 162345328) has the molecular formula C28H32Cl2I4N6O12 and a molecular weight of 1223.12 g/mol. Its IUPAC name is 4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide
PubChem CID162345328
Molecular FormulaC28H32Cl2I4N6O12
Molecular Weight1223.12 g/mol
Exact Mass1221.76
IUPAC Name4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide
SMILESO=C(NC(CO)CO)c1c(Cl)c(/N=N/c2c(Cl)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c2I)c(I)c(C(=O)NC(CO)CO)c1I
InChIInChI=1S/C28H32Cl2I4N6O12/c29-17-13(25(49)35-9(1-41)2-42)19(31)15(27(51)37-11(5-45)6-46)21(33)23(17)39-40-24-18(30)14(26(50)36-10(3-43)4-44)20(32)16(22(24)34)28(52)38-12(7-47)8-48/h9-12,41-48H,1-8H2,(H,35,49)(H,36,50)(H,37,51)(H,38,52)/b40-39+
InChIKeyMPYMVIBDCDAXFM-XQQUEIPISA-N
XLogP0.16
TPSA302.96 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001223.12
LogP ≤ 50.16
H-Bond Donors ≤ 512
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-5-[[(2S)-2-hydroxypropanoyl]amino]-4,6-diiodobenzene-1,3-dicarboxamide
CID 171382110
1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-(2-methylpropanoylamino)benzene-1,3-dicarboxamide
CID 118517212
5-amino-3-N-(1,3-dihydroxypropan-2-yl)-1-N-(2-hydroxyethyl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 140558798
3-acetamido-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodobenzoic acid
CID 86738701
3-N-(1,3-dihydroxypropan-2-yl)-5-(2-hydroxypropanoylamino)-2,4,6-triiodo-1-N-propan-2-ylbenzene-1,3-dicarboxamide
CID 146606065
(3S)-4-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-2,4,6-triiodoanilino]-3-methyl-4-oxobutanoic acid
CID 118352769
5-[9-[3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-N-(2-hydroxyacetyl)-2,4,6-triiodoanilino]nonyl-(2-hydroxyacetyl)amino]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 56980198
trisodium;3-[4,7-bis[3-(1,3-dihydroxypropan-2-ylcarbamoyl)-5-hydroxy-2,4,6-triiodobenzoyl]-1,4,7-triazonane-1-carbonyl]-N-(1,3-dihydroxypropan-2-yl)-5-hydroxy-2,4,6-triiodobenzamide;hydride
CID 173348148
3-N-chloro-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,4,6-triiodo-5-[(2-methoxyacetyl)-methylamino]benzene-1,3-dicarboxamide
CID 54197438
3-N-(1,2-dihydroxyethyl)-5-[[4-[3-(1,2-dihydroxyethylcarbamoyl)-5-(1,3-dihydroxypropan-2-ylcarbamoyl)-N-formyl-2,4,6-triiodoanilino]-2,3-dihydroxybutyl]-formylamino]-1-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzene-1,3-dicarboxamide
CID 25222610
N-(1,3-dihydroxypropan-2-yl)-3-[(1,3-dihydroxypropan-2-ylamino)-methoxymethyl]-5-[[(2S)-2-hydroxypropanoyl]amino]-2,4,6-triiodobenzamide
CID 163929518
3-acetamido-N-(1,3-dihydroxypropan-2-yl)-2,4,6-triiodobenzamide
CID 57007599

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide?
The IUPAC name of 4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide (CID 162345328) is 4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide.
What is the SMILES notation for 4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide?
The canonical SMILES for 4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide is O=C(NC(CO)CO)c1c(Cl)c(/N=N/c2c(Cl)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c2I)c(I)c(C(=O)NC(CO)CO)c1I.
What is the InChIKey of 4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide?
The InChIKey is MPYMVIBDCDAXFM-XQQUEIPISA-N. The full InChI is InChI=1S/C28H32Cl2I4N6O12/c29-17-13(25(49)35-9(1-41)2-42)19(31)15(27(51)37-11(5-45)6-46)21(33)23(17)39-40-24-18(30)14(26(50)36-10(3-43)4-44)20(32)16(22(24)34)28(52)38-12(7-47)8-48/h9-12,41-48H,1-8H2,(H,35,49)(H,36,50)(H,37,51)(H,38,52)/b40-39+.
What are the key properties of 4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide?
4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide has a molecular weight of 1223.12 g/mol, XLogP of 0.16, 18 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[2-chloro-3,5-bis(1,3-dihydroxypropan-2-ylcarbamoyl)-4,6-diiodophenyl]diazenyl]-1-N,3-N-bis(1,3-dihydroxypropan-2-yl)-2,6-diiodobenzene-1,3-dicarboxamide is sourced from PubChem (CID 162345328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).