2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C19H34N4O8 — CID 168845950

IUPAC2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCC(OC=O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H34N4O8/c1-2-3-16(31-15-24)23-10-8-21(13-18(27)28)6-4-20(12-17(25)26)5-7-22(9-11-23)14-19(29)30/h15-16H,2-14H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyDLMHWYVPAPRMGV-UHFFFAOYSA-N
MW446.50 g/mol
LogP-1.24
Rot. Bonds11

About 2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 168845950) has the molecular formula C19H34N4O8 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID168845950
Molecular FormulaC19H34N4O8
Molecular Weight446.50 g/mol
Exact Mass446.24
IUPAC Name2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCCCC(OC=O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C19H34N4O8/c1-2-3-16(31-15-24)23-10-8-21(13-18(27)28)6-4-20(12-17(25)26)5-7-22(9-11-23)14-19(29)30/h15-16H,2-14H2,1H3,(H,25,26)(H,27,28)(H,29,30)
InChIKeyDLMHWYVPAPRMGV-UHFFFAOYSA-N
XLogP-1.24
TPSA151.16 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-formyloxy-5,5-dimethyl-4-oxohexyl)-7-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 164739015
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]pentanoic acid
CID 156732052
ethane;2-[4-hexan-3-yl-7-(2-hydroxyprop-2-enyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 153392352
2-[4,10-bis(carboxymethyl)-7-(3-methylbutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formic acid
CID 177168560
2-(4-octan-2-ylpiperazin-1-yl)acetic acid
CID 65055294
2-[4-(2-methylpentanoyl)piperazin-1-yl]acetic acid
CID 43521431
2-[4-[2-(diethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 43397406
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4,7-bis(carboxymethyl)-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylmethanamine
CID 155726279
2-[4-(2,2-dimethoxyethyl)piperazin-1-yl]acetic acid
CID 56716645
2-[4,7-bis(carboxymethyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-5,5-dimethylhexanoic acid
CID 162501106

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 168845950) is 2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCC(OC=O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is DLMHWYVPAPRMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O8/c1-2-3-16(31-15-24)23-10-8-21(13-18(27)28)6-4-20(12-17(25)26)5-7-22(9-11-23)14-19(29)30/h15-16H,2-14H2,1H3,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 446.50 g/mol, XLogP of -1.24, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,10-bis(carboxymethyl)-7-(1-formyloxybutyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 168845950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).