2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C20H30ClN5O7 — CID 138673437

IUPAC2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2cc(Cl)cc[n+]2[O-])CCN(CC(=O)O)CC1
InChIInChI=1S/C20H30ClN5O7/c21-16-1-2-26(33)17(11-16)12-22-3-5-23(13-18(27)28)7-9-25(15-20(31)32)10-8-24(6-4-22)14-19(29)30/h1-2,11H,3-10,12-15H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyOGXHVSIDYMJFMG-UHFFFAOYSA-N
MW487.94 g/mol
LogP-1.05
Rot. Bonds8

About 2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 138673437) has the molecular formula C20H30ClN5O7 and a molecular weight of 487.94 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID138673437
Molecular FormulaC20H30ClN5O7
Molecular Weight487.94 g/mol
Exact Mass487.18
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2cc(Cl)cc[n+]2[O-])CCN(CC(=O)O)CC1
InChIInChI=1S/C20H30ClN5O7/c21-16-1-2-26(33)17(11-16)12-22-3-5-23(13-18(27)28)7-9-25(15-20(31)32)10-8-24(6-4-22)14-19(29)30/h1-2,11H,3-10,12-15H2,(H,27,28)(H,29,30)(H,31,32)
InChIKeyOGXHVSIDYMJFMG-UHFFFAOYSA-N
XLogP-1.05
TPSA151.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(carboxymethyl)-4-[(2-hydroxy-5-nitrophenyl)methyl]-10-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 138673436
2-[7-(2-amino-2-oxoethyl)-4-(carboxymethyl)-10-[(2-oxidoisoquinolin-2-ium-1-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155351546
CID 156826779
CID 156826779
2-[4-[2-(2,4-dichlorophenyl)acetyl]piperazin-1-yl]acetic acid
CID 43521392
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
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
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2-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]acetic acid
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2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
CID 87689236
2-[4,7-bis(carboxymethyl)-10-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 146551010

Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 138673437) is 2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-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-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(CC(=O)O)CCN(Cc2cc(Cl)cc[n+]2[O-])CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is OGXHVSIDYMJFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClN5O7/c21-16-1-2-26(33)17(11-16)12-22-3-5-23(13-18(27)28)7-9-25(15-20(31)32)10-8-24(6-4-22)14-19(29)30/h1-2,11H,3-10,12-15H2,(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 487.94 g/mol, XLogP of -1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-[(4-chloro-1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 138673437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).