2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine

C23H44N2OS — CID 156877903

IUPAC2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine
SMILESC/C=C(\C=C/C(=C\C)S(=O)N1CCN(CC(C)C)CC1)C(C)C.CC(C)C
InChIInChI=1S/C19H34N2OS.C4H10/c1-7-18(17(5)6)9-10-19(8-2)23(22)21-13-11-20(12-14-21)15-16(3)4;1-4(2)3/h7-10,16-17H,11-15H2,1-6H3;4H,1-3H3/b10-9-,18-7+,19-8+;
InChIKeyCVRZLOHPXWPPCC-BTAAFBJTSA-N
MW396.69 g/mol
LogP5.65
Rot. Bonds7

About 2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine

2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine (PubChem CID 156877903) has the molecular formula C23H44N2OS and a molecular weight of 396.69 g/mol. Its IUPAC name is 2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine.

Molecular Properties

Compound Name2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine
PubChem CID156877903
Molecular FormulaC23H44N2OS
Molecular Weight396.69 g/mol
Exact Mass396.32
IUPAC Name2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine
SMILESC/C=C(\C=C/C(=C\C)S(=O)N1CCN(CC(C)C)CC1)C(C)C.CC(C)C
InChIInChI=1S/C19H34N2OS.C4H10/c1-7-18(17(5)6)9-10-19(8-2)23(22)21-13-11-20(12-14-21)15-16(3)4;1-4(2)3/h7-10,16-17H,11-15H2,1-6H3;4H,1-3H3/b10-9-,18-7+,19-8+;
InChIKeyCVRZLOHPXWPPCC-BTAAFBJTSA-N
XLogP5.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.69
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine?
The IUPAC name of 2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine (CID 156877903) is 2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine.
What is the SMILES notation for 2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine?
The canonical SMILES for 2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine is C/C=C(\C=C/C(=C\C)S(=O)N1CCN(CC(C)C)CC1)C(C)C.CC(C)C.
What is the InChIKey of 2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine?
The InChIKey is CVRZLOHPXWPPCC-BTAAFBJTSA-N. The full InChI is InChI=1S/C19H34N2OS.C4H10/c1-7-18(17(5)6)9-10-19(8-2)23(22)21-13-11-20(12-14-21)15-16(3)4;1-4(2)3/h7-10,16-17H,11-15H2,1-6H3;4H,1-3H3/b10-9-,18-7+,19-8+;.
What are the key properties of 2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine?
2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine has a molecular weight of 396.69 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane;1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine is sourced from PubChem (CID 156877903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).