CID 163933278

C19H31N4O5S+ — CID 163933278

IUPAC—
SMILESCCc1cc([N+](=O)[O-])c(OC)cc1N1CCC(N2CCN([S+](C)(=O)O)CC2)CC1
InChIInChI=1S/C19H30N4O5S/c1-4-15-13-18(23(24)25)19(28-2)14-17(15)21-7-5-16(6-8-21)20-9-11-22(12-10-20)29(3,26)27/h13-14,16H,4-12H2,1-3H3/p+1
InChIKeyRKNMTVANTXSCHA-UHFFFAOYSA-O
MW427.55 g/mol
LogP2.27
Rot. Bonds6

About CID 163933278

CID 163933278 (PubChem CID 163933278) has the molecular formula C19H31N4O5S+ and a molecular weight of 427.55 g/mol.

Molecular Properties

Compound NameCID 163933278
PubChem CID163933278
Molecular FormulaC19H31N4O5S+
Molecular Weight427.55 g/mol
Exact Mass427.20
IUPAC Name—
SMILESCCc1cc([N+](=O)[O-])c(OC)cc1N1CCC(N2CCN([S+](C)(=O)O)CC2)CC1
InChIInChI=1S/C19H30N4O5S/c1-4-15-13-18(23(24)25)19(28-2)14-17(15)21-7-5-16(6-8-21)20-9-11-22(12-10-20)29(3,26)27/h13-14,16H,4-12H2,1-3H3/p+1
InChIKeyRKNMTVANTXSCHA-UHFFFAOYSA-O
XLogP2.27
TPSA99.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
ethane;5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine;methane
CID 167595027
1-[1-(5-ethoxy-2-ethyl-4-nitrophenyl)piperidin-4-yl]-4-methylsulfonylpiperazine
CID 59452759
1-[1-(azetidin-3-yl)piperidin-4-yl]-4-[1-(5-methoxy-2-methyl-4-nitrophenyl)piperidin-4-yl]piperazine
CID 164853481
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
6-[4-methoxy-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]hex-5-yn-1-ol
CID 174174595
1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine
CID 166095360
1-cyclopentyl-4-(5-methoxy-2-methyl-4-nitrophenyl)piperazine;4-(4-cyclopentylpiperazin-1-yl)-2-methoxy-5-methylaniline;methane;methanol
CID 167652742
1-(2-chloro-5-methoxy-4-nitrophenyl)piperidin-4-ol
CID 130270921
tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 166095537
5-(1-ethylpyrazol-4-yl)-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline;1-[1-[2-(1-ethylpyrazol-4-yl)-5-methoxy-4-nitrophenyl]piperidin-4-yl]-4-methylpiperazine;methanol
CID 167581665
5-ethyl-2-methoxy-4-[4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)piperidin-1-yl]aniline
CID 177085199

Frequently Asked Questions

What is the IUPAC name of CID 163933278?
The IUPAC name of CID 163933278 (CID 163933278) is not available.
What is the SMILES notation for CID 163933278?
The canonical SMILES for CID 163933278 is CCc1cc([N+](=O)[O-])c(OC)cc1N1CCC(N2CCN([S+](C)(=O)O)CC2)CC1.
What is the InChIKey of CID 163933278?
The InChIKey is RKNMTVANTXSCHA-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H30N4O5S/c1-4-15-13-18(23(24)25)19(28-2)14-17(15)21-7-5-16(6-8-21)20-9-11-22(12-10-20)29(3,26)27/h13-14,16H,4-12H2,1-3H3/p+1.
What are the key properties of CID 163933278?
CID 163933278 has a molecular weight of 427.55 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163933278 is sourced from PubChem (CID 163933278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).