2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate

C19H43N5O7V — CID 176713048

IUPAC2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate
SMILESCC.CCN1CCN(CO)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CNC=O.O.[V]
InChIInChI=1S/C15H30N4O5.C2H5NO.C2H6.H2O.V/c1-2-16-3-5-17(11-14(21)22)6-7-18(12-15(23)24)8-10-19(13-20)9-4-16;1-3-2-4;1-2;;/h20H,2-13H2,1H3,(H,21,22)(H,23,24);2H,1H3,(H,3,4);1-2H3;1H2;
InChIKeyJEPWPVNHUSCODP-UHFFFAOYSA-N
MW504.53 g/mol
LogP-2.09
Rot. Bonds7

About 2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate

2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate (PubChem CID 176713048) has the molecular formula C19H43N5O7V and a molecular weight of 504.53 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate.

Molecular Properties

Compound Name2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate
PubChem CID176713048
Molecular FormulaC19H43N5O7V
Molecular Weight504.53 g/mol
Exact Mass504.26
IUPAC Name2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate
SMILESCC.CCN1CCN(CO)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CNC=O.O.[V]
InChIInChI=1S/C15H30N4O5.C2H5NO.C2H6.H2O.V/c1-2-16-3-5-17(11-14(21)22)6-7-18(12-15(23)24)8-10-19(13-20)9-4-16;1-3-2-4;1-2;;/h20H,2-13H2,1H3,(H,21,22)(H,23,24);2H,1H3,(H,3,4);1-2H3;1H2;
InChIKeyJEPWPVNHUSCODP-UHFFFAOYSA-N
XLogP-2.09
TPSA168.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 5-2.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethyl-7-methyl-1,4,7-triazonan-1-yl)acetic acid
CID 159982673
2-[7-(carboxymethyl)-4-ethyl-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 137448382
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-amino-2-oxoethyl)-7-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170568686
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
CID 169258644
2-[13,16-bis(carboxymethyl)-7-ethyl-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetic acid
CID 156838378
(4-ethylpiperazin-1-yl)methanol;methane
CID 161108744
2-[4-(carboxymethyl)-7-(hydroxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;formaldehyde;gadolinium
CID 160654190
2-[4,7,10,13-tetrakis(carboxymethyl)-16-(2-oxoethyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]acetic acid
CID 176706959
2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 122577878
2-[4,7-bis(carboxymethyl)-10-[2-(methylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19838418
2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid
CID 149028587

Frequently Asked Questions

What is the IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate?
The IUPAC name of 2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate (CID 176713048) is 2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate.
What is the SMILES notation for 2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate?
The canonical SMILES for 2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate is CC.CCN1CCN(CO)CCN(CC(=O)O)CCN(CC(=O)O)CC1.CNC=O.O.[V].
What is the InChIKey of 2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate?
The InChIKey is JEPWPVNHUSCODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30N4O5.C2H5NO.C2H6.H2O.V/c1-2-16-3-5-17(11-14(21)22)6-7-18(12-15(23)24)8-10-19(13-20)9-4-16;1-3-2-4;1-2;;/h20H,2-13H2,1H3,(H,21,22)(H,23,24);2H,1H3,(H,3,4);1-2H3;1H2;.
What are the key properties of 2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate?
2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate has a molecular weight of 504.53 g/mol, XLogP of -2.09, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-10-ethyl-7-(hydroxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane;N-methylformamide;vanadium;hydrate is sourced from PubChem (CID 176713048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).