ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C28H46N4O8 — CID 170966263

IUPACethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC.Cc1ccc(CCCC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1
InChIInChI=1S/C26H40N4O8.C2H6/c1-20-5-7-21(8-6-20)3-2-4-22-15-29(18-25(35)36)12-11-27(16-23(31)32)9-10-28(17-24(33)34)13-14-30(22)19-26(37)38;1-2/h5-8,22H,2-4,9-19H2,1H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38);1-2H3
InChIKeyQMHDZBTWTFURLK-UHFFFAOYSA-N
MW566.70 g/mol
LogP1.27
Rot. Bonds12

About ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 170966263) has the molecular formula C28H46N4O8 and a molecular weight of 566.70 g/mol. Its IUPAC name is ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Nameethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID170966263
Molecular FormulaC28H46N4O8
Molecular Weight566.70 g/mol
Exact Mass566.33
IUPAC Nameethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC.Cc1ccc(CCCC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1
InChIInChI=1S/C26H40N4O8.C2H6/c1-20-5-7-21(8-6-20)3-2-4-22-15-29(18-25(35)36)12-11-27(16-23(31)32)9-10-28(17-24(33)34)13-14-30(22)19-26(37)38;1-2/h5-8,22H,2-4,9-19H2,1H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38);1-2H3
InChIKeyQMHDZBTWTFURLK-UHFFFAOYSA-N
XLogP1.27
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.70
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

1-methyl-4-[3-(4-methylphenoxy)propyl]benzene;2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170966340
2-[4,7,10-tris(carboxymethyl)-6-(2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 19936259
2-[3-[(4-methylphenyl)methyl]-4,7-bis(2-oxoethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 177221369
2-[6-[(4-aminophenyl)methyl]-4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 59079179
4-[1-[bis(carboxymethyl)amino]-4-(4-methylphenyl)butyl]-7-(carboxymethyl)-1,4,7-triazonane-1-carboxylic acid
CID 177187686
2-[4,7-bis(carboxymethyl)-5-[[4-(2-methylbutan-2-yl)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid
CID 155220796
2-[11-(carboxymethyl)-13-[(4-methylphenyl)methyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]acetic acid
CID 129120451
2-[4,7,10-tris(carboxymethyl)-6-[3-(prop-2-enoylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 58173677
2-[4-(carboxymethyl)-7-[(4-methylphenyl)methyl]-1,4,7-triazacyclododec-1-yl]acetic acid
CID 170226705
bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane
CID 160633198
2-[4-(carboxymethyl)-5-[(4-isothiocyanatophenyl)methyl]-7-methyl-1,4,7-triazonan-1-yl]acetic acid
CID 90450910
2-[7,10-bis(carboxymethyl)-6-(2-methylpropyl)-4-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 157087549

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 170966263) is ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC.Cc1ccc(CCCC2CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.
What is the InChIKey of ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is QMHDZBTWTFURLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O8.C2H6/c1-20-5-7-21(8-6-20)3-2-4-22-15-29(18-25(35)36)12-11-27(16-23(31)32)9-10-28(17-24(33)34)13-14-30(22)19-26(37)38;1-2/h5-8,22H,2-4,9-19H2,1H3,(H,31,32)(H,33,34)(H,35,36)(H,37,38);1-2H3.
What are the key properties of ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 566.70 g/mol, XLogP of 1.27, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4,7,10-tris(carboxymethyl)-6-[3-(4-methylphenyl)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 170966263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).