bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane

C45H70N10O12S2 — CID 160633198

About bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane

bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane (PubChem CID 160633198) has the molecular formula C45H70N10O12S2 and a molecular weight of 1007.25 g/mol. Its IUPAC name is bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane.

Molecular Properties

• Compound Name: bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane
• PubChem CID: 160633198
• Molecular Formula: C45H70N10O12S2
• Molecular Weight: 1007.25 g/mol
• Exact Mass: 1006.46
• IUPAC Name: bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane
• SMILES: C.CCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.CCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1
• InChI: InChI=1S/2C22H33N5O6S.CH4/c2*1-2-23-22(34)24-17-5-3-16(4-6-17)11-18-12-26(14-20(30)31)8-7-25(13-19(28)29)9-10-27(18)15-21(32)33;/h2*3-6,18H,2,7-15H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,23,24,34);1H4
• InChIKey: RIENRRMFMFGBRZ-UHFFFAOYSA-N
• XLogP: 0.79
• TPSA: 291.36 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.25
LogP ≤ 5	0.79
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane?

The IUPAC name of bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane (CID 160633198) is bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane.

What is the SMILES notation for bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane?

The canonical SMILES for bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane is C.CCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.CCNC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1.

What is the InChIKey of bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane?

The InChIKey is RIENRRMFMFGBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H33N5O6S.CH4/c2*1-2-23-22(34)24-17-5-3-16(4-6-17)11-18-12-26(14-20(30)31)8-7-25(13-19(28)29)9-10-27(18)15-21(32)33;/h2*3-6,18H,2,7-15H2,1H3,(H,28,29)(H,30,31)(H,32,33)(H2,23,24,34);1H4.

What are the key properties of bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane?

bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane has a molecular weight of 1007.25 g/mol, XLogP of 0.79, 20 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane is sourced from PubChem (CID 160633198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).