2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane

C18H40N4O4 — CID 169258644

IUPAC2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
SMILESCC.CC.CN1CCN(CC(=O)O)CCN(C)CCN(CC(=O)O)CC1
InChIInChI=1S/C14H28N4O4.2C2H6/c1-15-3-7-17(11-13(19)20)9-5-16(2)6-10-18(8-4-15)12-14(21)22;2*1-2/h3-12H2,1-2H3,(H,19,20)(H,21,22);2*1-2H3
InChIKeyJMMOWGVROVTKSC-UHFFFAOYSA-N
MW376.54 g/mol
LogP0.69
Rot. Bonds4

About 2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane

2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane (PubChem CID 169258644) has the molecular formula C18H40N4O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
PubChem CID169258644
Molecular FormulaC18H40N4O4
Molecular Weight376.54 g/mol
Exact Mass376.30
IUPAC Name2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane
SMILESCC.CC.CN1CCN(CC(=O)O)CCN(C)CCN(CC(=O)O)CC1
InChIInChI=1S/C14H28N4O4.2C2H6/c1-15-3-7-17(11-13(19)20)9-5-16(2)6-10-18(8-4-15)12-14(21)22;2*1-2/h3-12H2,1-2H3,(H,19,20)(H,21,22);2*1-2H3
InChIKeyJMMOWGVROVTKSC-UHFFFAOYSA-N
XLogP0.69
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane with MolForge

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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-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]acetic acid
CID 119134673
2-[4,7-bis(2-hydroperoxyethyl)-10-methyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 22943955
2-[4-[hydroxy(methyl)phosphanyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
CID 177187558
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
manganese;2-(11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl)acetic acid;hydrate
CID 59908640
2-[4-[(4-methylpiperazin-1-yl)carbamoyl]piperazin-1-yl]acetic acid
CID 83019678
2-[4,7-bis(carboxymethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 56946868
ethane;2-[4,7,10-tris(2-methoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 143494242
2-[4-ethyl-7-methyl-10-[2-oxo-2-(propan-2-ylamino)ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 122577878
1,2-bis(4-methylpiperazin-1-yl)ethanone
CID 160964399

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane?
The IUPAC name of 2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane (CID 169258644) is 2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane.
What is the SMILES notation for 2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane?
The canonical SMILES for 2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane is CC.CC.CN1CCN(CC(=O)O)CCN(C)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane?
The InChIKey is JMMOWGVROVTKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O4.2C2H6/c1-15-3-7-17(11-13(19)20)9-5-16(2)6-10-18(8-4-15)12-14(21)22;2*1-2/h3-12H2,1-2H3,(H,19,20)(H,21,22);2*1-2H3.
What are the key properties of 2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane?
2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane has a molecular weight of 376.54 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;ethane is sourced from PubChem (CID 169258644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).