2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C24H37N5O9 — CID 151661606

IUPAC2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)OC(=O)c1ccc[n+]([O-])c1CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C24H37N5O9/c1-18(2)38-24(36)19-4-3-5-29(37)20(19)14-25-6-8-26(15-21(30)31)10-12-28(17-23(34)35)13-11-27(9-7-25)16-22(32)33/h3-5,18H,6-17H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyQWQPEJOKSJEVHR-UHFFFAOYSA-N
MW539.59 g/mol
LogP-1.14
Rot. Bonds10

About 2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 151661606) has the molecular formula C24H37N5O9 and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID151661606
Molecular FormulaC24H37N5O9
Molecular Weight539.59 g/mol
Exact Mass539.26
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)OC(=O)c1ccc[n+]([O-])c1CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C24H37N5O9/c1-18(2)38-24(36)19-4-3-5-29(37)20(19)14-25-6-8-26(15-21(30)31)10-12-28(17-23(34)35)13-11-27(9-7-25)16-22(32)33/h3-5,18H,6-17H2,1-2H3,(H,30,31)(H,32,33)(H,34,35)
InChIKeyQWQPEJOKSJEVHR-UHFFFAOYSA-N
XLogP-1.14
TPSA178.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.59
LogP ≤ 5-1.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 151661606) is 2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)OC(=O)c1ccc[n+]([O-])c1CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is QWQPEJOKSJEVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N5O9/c1-18(2)38-24(36)19-4-3-5-29(37)20(19)14-25-6-8-26(15-21(30)31)10-12-28(17-23(34)35)13-11-27(9-7-25)16-22(32)33/h3-5,18H,6-17H2,1-2H3,(H,30,31)(H,32,33)(H,34,35).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 539.59 g/mol, XLogP of -1.14, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[(1-oxido-3-propan-2-yloxycarbonylpyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 151661606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).