2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid

C20H40N4O8+4 — CID 91435369

IUPAC2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid
SMILESC[N+]1(CC(=O)O)CC[N+](C)(CC(=O)O)CC[N+](C)(CC(=O)O)CC[N+](C)(CC(=O)O)CC1
InChIInChI=1S/C20H36N4O8/c1-21(13-17(25)26)5-7-22(2,14-18(27)28)9-11-24(4,16-20(31)32)12-10-23(3,8-6-21)15-19(29)30/h5-16H2,1-4H3/p+4
InChIKeyIWWPUWAKWVKSEX-UHFFFAOYSA-R
MW464.56 g/mol
LogP-1.88
Rot. Bonds8

About 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid

2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid (PubChem CID 91435369) has the molecular formula C20H40N4O8+4 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid
PubChem CID91435369
Molecular FormulaC20H40N4O8+4
Molecular Weight464.56 g/mol
Exact Mass464.28
IUPAC Name2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid
SMILESC[N+]1(CC(=O)O)CC[N+](C)(CC(=O)O)CC[N+](C)(CC(=O)O)CC[N+](C)(CC(=O)O)CC1
InChIInChI=1S/C20H36N4O8/c1-21(13-17(25)26)5-7-22(2,14-18(27)28)9-11-24(4,16-20(31)32)12-10-23(3,8-6-21)15-19(29)30/h5-16H2,1-4H3/p+4
InChIKeyIWWPUWAKWVKSEX-UHFFFAOYSA-R
XLogP-1.88
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid (CID 91435369) is 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid is C[N+]1(CC(=O)O)CC[N+](C)(CC(=O)O)CC[N+](C)(CC(=O)O)CC[N+](C)(CC(=O)O)CC1.
What is the InChIKey of 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid?
The InChIKey is IWWPUWAKWVKSEX-UHFFFAOYSA-R. The full InChI is InChI=1S/C20H36N4O8/c1-21(13-17(25)26)5-7-22(2,14-18(27)28)9-11-24(4,16-20(31)32)12-10-23(3,8-6-21)15-19(29)30/h5-16H2,1-4H3/p+4.
What are the key properties of 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid?
2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid has a molecular weight of 464.56 g/mol, XLogP of -1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetramethyl-1,4,7,10-tetrazoniacyclododec-1-yl]acetic acid is sourced from PubChem (CID 91435369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).