ethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen

C20H42N3O4S- — CID 170709363

IUPACethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen
SMILESCC.CC(C)/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(=O)[O-])CC1.[H][H].[H][H]
InChIInChI=1S/C18H33N3O4S.C2H6.2H2/c1-15(2)7-8-17(22)19-11-5-3-4-6-12-20-18(23)16-9-13-21(14-10-16)26(24)25;1-2;;/h7-8,15-16H,3-6,9-14H2,1-2H3,(H,19,22)(H,20,23)(H,24,25);1-2H3;2*1H/p-1/b8-7+;;;
InChIKeyXHXOASXZAYKGDP-SYVONOGFSA-M
MW420.64 g/mol
LogP3.02
Rot. Bonds11

About ethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen

ethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen (PubChem CID 170709363) has the molecular formula C20H42N3O4S- and a molecular weight of 420.64 g/mol. Its IUPAC name is ethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen.

Molecular Properties

Compound Nameethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen
PubChem CID170709363
Molecular FormulaC20H42N3O4S-
Molecular Weight420.64 g/mol
Exact Mass420.29
IUPAC Nameethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen
SMILESCC.CC(C)/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(=O)[O-])CC1.[H][H].[H][H]
InChIInChI=1S/C18H33N3O4S.C2H6.2H2/c1-15(2)7-8-17(22)19-11-5-3-4-6-12-20-18(23)16-9-13-21(14-10-16)26(24)25;1-2;;/h7-8,15-16H,3-6,9-14H2,1-2H3,(H,19,22)(H,20,23)(H,24,25);1-2H3;2*1H/p-1/b8-7+;;;
InChIKeyXHXOASXZAYKGDP-SYVONOGFSA-M
XLogP3.02
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.64
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen?
The IUPAC name of ethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen (CID 170709363) is ethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen.
What is the SMILES notation for ethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen?
The canonical SMILES for ethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen is CC.CC(C)/C=C/C(=O)NCCCCCCNC(=O)C1CCN(S(=O)[O-])CC1.[H][H].[H][H].
What is the InChIKey of ethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen?
The InChIKey is XHXOASXZAYKGDP-SYVONOGFSA-M. The full InChI is InChI=1S/C18H33N3O4S.C2H6.2H2/c1-15(2)7-8-17(22)19-11-5-3-4-6-12-20-18(23)16-9-13-21(14-10-16)26(24)25;1-2;;/h7-8,15-16H,3-6,9-14H2,1-2H3,(H,19,22)(H,20,23)(H,24,25);1-2H3;2*1H/p-1/b8-7+;;;.
What are the key properties of ethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen?
ethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen has a molecular weight of 420.64 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[6-[[(E)-4-methylpent-2-enoyl]amino]hexylcarbamoyl]piperidine-1-sulfinate;molecular hydrogen is sourced from PubChem (CID 170709363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).