2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal

C30H60N4O9S — CID 156732039

IUPAC2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal
SMILESCC(C)C=O.CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(CCC(C)C(C)(C)C)C(=O)O)CC1.CS.O=CO
InChIInChI=1S/C24H46N4O6.C4H8O.CH2O2.CH4S/c1-6-25-9-10-26(17-21(29)30)11-12-27(18-22(31)32)14-16-28(15-13-25)20(23(33)34)8-7-19(2)24(3,4)5;1-4(2)3-5;2-1-3;1-2/h19-20H,6-18H2,1-5H3,(H,29,30)(H,31,32)(H,33,34);3-4H,1-2H3;1H,(H,2,3);2H,1H3
InChIKeyCAUCTDRPILDHHK-UHFFFAOYSA-N
MW652.90 g/mol
LogP2.40
Rot. Bonds11

About 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal

2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal (PubChem CID 156732039) has the molecular formula C30H60N4O9S and a molecular weight of 652.90 g/mol. Its IUPAC name is 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal.

Molecular Properties

Compound Name2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal
PubChem CID156732039
Molecular FormulaC30H60N4O9S
Molecular Weight652.90 g/mol
Exact Mass652.41
IUPAC Name2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal
SMILESCC(C)C=O.CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(CCC(C)C(C)(C)C)C(=O)O)CC1.CS.O=CO
InChIInChI=1S/C24H46N4O6.C4H8O.CH2O2.CH4S/c1-6-25-9-10-26(17-21(29)30)11-12-27(18-22(31)32)14-16-28(15-13-25)20(23(33)34)8-7-19(2)24(3,4)5;1-4(2)3-5;2-1-3;1-2/h19-20H,6-18H2,1-5H3,(H,29,30)(H,31,32)(H,33,34);3-4H,1-2H3;1H,(H,2,3);2H,1H3
InChIKeyCAUCTDRPILDHHK-UHFFFAOYSA-N
XLogP2.40
TPSA179.23 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.90
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal?
The IUPAC name of 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal (CID 156732039) is 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal.
What is the SMILES notation for 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal?
The canonical SMILES for 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal is CC(C)C=O.CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(C(CCC(C)C(C)(C)C)C(=O)O)CC1.CS.O=CO.
What is the InChIKey of 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal?
The InChIKey is CAUCTDRPILDHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46N4O6.C4H8O.CH2O2.CH4S/c1-6-25-9-10-26(17-21(29)30)11-12-27(18-22(31)32)14-16-28(15-13-25)20(23(33)34)8-7-19(2)24(3,4)5;1-4(2)3-5;2-1-3;1-2/h19-20H,6-18H2,1-5H3,(H,29,30)(H,31,32)(H,33,34);3-4H,1-2H3;1H,(H,2,3);2H,1H3.
What are the key properties of 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal?
2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal has a molecular weight of 652.90 g/mol, XLogP of 2.40, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]-5,6,6-trimethylheptanoic acid;formic acid;methanethiol;2-methylpropanal is sourced from PubChem (CID 156732039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).