methyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate

C28H37IN3O2+ — CID 177451758

IUPACmethyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate
SMILESCOC(=O)c1c(I)n(-c2c(C(C)C)cccc2C(C)C)n[n+]1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H37IN3O2/c1-16(2)20-12-10-13-21(17(3)4)24(20)31-26(28(33)34-9)27(29)32(30-31)25-22(18(5)6)14-11-15-23(25)19(7)8/h10-19H,1-9H3/q+1
InChIKeyVDDQCPAVEOPQBW-UHFFFAOYSA-N
MW574.53 g/mol
LogP7.03
Rot. Bonds7

About methyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate

methyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate (PubChem CID 177451758) has the molecular formula C28H37IN3O2+ and a molecular weight of 574.53 g/mol. Its IUPAC name is methyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate
PubChem CID177451758
Molecular FormulaC28H37IN3O2+
Molecular Weight574.53 g/mol
Exact Mass574.19
IUPAC Namemethyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate
SMILESCOC(=O)c1c(I)n(-c2c(C(C)C)cccc2C(C)C)n[n+]1-c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H37IN3O2/c1-16(2)20-12-10-13-21(17(3)4)24(20)31-26(28(33)34-9)27(29)32(30-31)25-22(18(5)6)14-11-15-23(25)19(7)8/h10-19H,1-9H3/q+1
InChIKeyVDDQCPAVEOPQBW-UHFFFAOYSA-N
XLogP7.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.53
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate?
The IUPAC name of methyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate (CID 177451758) is methyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate.
What is the SMILES notation for methyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate?
The canonical SMILES for methyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate is COC(=O)c1c(I)n(-c2c(C(C)C)cccc2C(C)C)n[n+]1-c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of methyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate?
The InChIKey is VDDQCPAVEOPQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37IN3O2/c1-16(2)20-12-10-13-21(17(3)4)24(20)31-26(28(33)34-9)27(29)32(30-31)25-22(18(5)6)14-11-15-23(25)19(7)8/h10-19H,1-9H3/q+1.
What are the key properties of methyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate?
methyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate has a molecular weight of 574.53 g/mol, XLogP of 7.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-bis[2,6-di(propan-2-yl)phenyl]-5-iodotriazol-3-ium-4-carboxylate is sourced from PubChem (CID 177451758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).