2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane

C39H57N5O8S2 — CID 142835532

IUPAC2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane
SMILESCC.CC.CN(CCCN(CC(=O)O)S(=O)(=O)c1cccc2c(N(C)C)cccc12)CCCN(CC(=O)O)S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C35H45N5O8S2.2C2H6/c1-36(2)30-16-6-14-28-26(30)12-8-18-32(28)49(45,46)39(24-34(41)42)22-10-20-38(5)21-11-23-40(25-35(43)44)50(47,48)33-19-9-13-27-29(33)15-7-17-31(27)37(3)4;2*1-2/h6-9,12-19H,10-11,20-25H2,1-5H3,(H,41,42)(H,43,44);2*1-2H3
InChIKeyJBZZCHPMUAGDMM-UHFFFAOYSA-N
MW788.05 g/mol
LogP5.74
Rot. Bonds18

About 2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane

2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane (PubChem CID 142835532) has the molecular formula C39H57N5O8S2 and a molecular weight of 788.05 g/mol. Its IUPAC name is 2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane.

Molecular Properties

Compound Name2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane
PubChem CID142835532
Molecular FormulaC39H57N5O8S2
Molecular Weight788.05 g/mol
Exact Mass787.36
IUPAC Name2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane
SMILESCC.CC.CN(CCCN(CC(=O)O)S(=O)(=O)c1cccc2c(N(C)C)cccc12)CCCN(CC(=O)O)S(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIInChI=1S/C35H45N5O8S2.2C2H6/c1-36(2)30-16-6-14-28-26(30)12-8-18-32(28)49(45,46)39(24-34(41)42)22-10-20-38(5)21-11-23-40(25-35(43)44)50(47,48)33-19-9-13-27-29(33)15-7-17-31(27)37(3)4;2*1-2/h6-9,12-19H,10-11,20-25H2,1-5H3,(H,41,42)(H,43,44);2*1-2H3
InChIKeyJBZZCHPMUAGDMM-UHFFFAOYSA-N
XLogP5.74
TPSA159.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.05
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane?
The IUPAC name of 2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane (CID 142835532) is 2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane.
What is the SMILES notation for 2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane?
The canonical SMILES for 2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane is CC.CC.CN(CCCN(CC(=O)O)S(=O)(=O)c1cccc2c(N(C)C)cccc12)CCCN(CC(=O)O)S(=O)(=O)c1cccc2c(N(C)C)cccc12.
What is the InChIKey of 2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane?
The InChIKey is JBZZCHPMUAGDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N5O8S2.2C2H6/c1-36(2)30-16-6-14-28-26(30)12-8-18-32(28)49(45,46)39(24-34(41)42)22-10-20-38(5)21-11-23-40(25-35(43)44)50(47,48)33-19-9-13-27-29(33)15-7-17-31(27)37(3)4;2*1-2/h6-9,12-19H,10-11,20-25H2,1-5H3,(H,41,42)(H,43,44);2*1-2H3.
What are the key properties of 2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane?
2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane has a molecular weight of 788.05 g/mol, XLogP of 5.74, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[carboxymethyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propyl-methylamino]propyl-[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]acetic acid;ethane is sourced from PubChem (CID 142835532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).