4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid

C32H29I6N3O16 — CID 89271596

IUPAC4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid
SMILESO=C(O)CN(CCN(CCN(CC(=O)O)Cc1c(O)c(I)c(C(=O)O)c(I)c1O)Cc1c(O)c(I)c(C(=O)O)c(I)c1O)Cc1c(O)c(I)c(C(=O)O)c(I)c1O
InChIInChI=1S/C32H29I6N3O16/c33-18-15(30(52)53)19(34)25(47)10(24(18)46)5-39(1-3-40(8-13(42)43)6-11-26(48)20(35)16(31(54)55)21(36)27(11)49)2-4-41(9-14(44)45)7-12-28(50)22(37)17(32(56)57)23(38)29(12)51/h46-51H,1-9H2,(H,42,43)(H,44,45)(H,52,53)(H,54,55)(H,56,57)
InChIKeyRBLKGJYYHCJABT-UHFFFAOYSA-N
MW1473.01 g/mol
LogP4.62
Rot. Bonds19

About 4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid

4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid (PubChem CID 89271596) has the molecular formula C32H29I6N3O16 and a molecular weight of 1473.01 g/mol. Its IUPAC name is 4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid.

Molecular Properties

Compound Name4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid
PubChem CID89271596
Molecular FormulaC32H29I6N3O16
Molecular Weight1473.01 g/mol
Exact Mass1472.58
IUPAC Name4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid
SMILESO=C(O)CN(CCN(CCN(CC(=O)O)Cc1c(O)c(I)c(C(=O)O)c(I)c1O)Cc1c(O)c(I)c(C(=O)O)c(I)c1O)Cc1c(O)c(I)c(C(=O)O)c(I)c1O
InChIInChI=1S/C32H29I6N3O16/c33-18-15(30(52)53)19(34)25(47)10(24(18)46)5-39(1-3-40(8-13(42)43)6-11-26(48)20(35)16(31(54)55)21(36)27(11)49)2-4-41(9-14(44)45)7-12-28(50)22(37)17(32(56)57)23(38)29(12)51/h46-51H,1-9H2,(H,42,43)(H,44,45)(H,52,53)(H,54,55)(H,56,57)
InChIKeyRBLKGJYYHCJABT-UHFFFAOYSA-N
XLogP4.62
TPSA317.60 Ų
H-Bond Donors11
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.01
LogP ≤ 54.62
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[[2-[carboxymethyl-[2-[carboxymethyl-[2-[carboxymethyl-[2-(3,5-dicarboxy-2,4,6-triiodoanilino)-2-oxoethyl]amino]ethyl]amino]ethyl]amino]acetyl]amino]-2,4,6-triiodobenzene-1,3-dicarboxylic acid;holmium-166(3+)
CID 15603929
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;chromium(2+)
CID 21278558
Ca-DTPA
CID 86735184
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;yttrium(3+)
CID 23618997
dilithium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 10149598
CID 131881711
CID 131881711
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;palladium
CID 87646403
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydrogen peroxide
CID 118382822
sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;acetate
CID 87075460
2-[2-[bis(carboxymethyl)amino]ethyl-[[4-[[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]phenyl]methyl]amino]acetic acid
CID 163523536
CID 23617736
CID 23617736
bis(2-[bis(carboxymethyl)amino]acetic acid);sulfane
CID 87731380

Frequently Asked Questions

What is the IUPAC name of 4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid?
The IUPAC name of 4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid (CID 89271596) is 4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid.
What is the SMILES notation for 4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid?
The canonical SMILES for 4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid is O=C(O)CN(CCN(CCN(CC(=O)O)Cc1c(O)c(I)c(C(=O)O)c(I)c1O)Cc1c(O)c(I)c(C(=O)O)c(I)c1O)Cc1c(O)c(I)c(C(=O)O)c(I)c1O.
What is the InChIKey of 4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid?
The InChIKey is RBLKGJYYHCJABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29I6N3O16/c33-18-15(30(52)53)19(34)25(47)10(24(18)46)5-39(1-3-40(8-13(42)43)6-11-26(48)20(35)16(31(54)55)21(36)27(11)49)2-4-41(9-14(44)45)7-12-28(50)22(37)17(32(56)57)23(38)29(12)51/h46-51H,1-9H2,(H,42,43)(H,44,45)(H,52,53)(H,54,55)(H,56,57).
What are the key properties of 4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid?
4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid has a molecular weight of 1473.01 g/mol, XLogP of 4.62, 19 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis[2-[(4-carboxy-2,6-dihydroxy-3,5-diiodophenyl)methyl-(carboxymethyl)amino]ethyl]amino]methyl]-3,5-dihydroxy-2,6-diiodobenzoic acid is sourced from PubChem (CID 89271596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).