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

C19H34N2OS — CID 156877904

IUPAC1-(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
InChIInChI=1S/C19H34N2OS/c1-7-18(17(5)6)9-10-19(8-2)23(22)21-13-11-20(12-14-21)15-16(3)4/h7-10,16-17H,11-15H2,1-6H3/b10-9-,18-7+,19-8+
InChIKeyCDYLZSHFCSSCMT-OMSGRQHASA-N
MW338.56 g/mol
LogP3.99
Rot. Bonds7

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

1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine (PubChem CID 156877904) has the molecular formula C19H34N2OS and a molecular weight of 338.56 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine
PubChem CID156877904
Molecular FormulaC19H34N2OS
Molecular Weight338.56 g/mol
Exact Mass338.24
IUPAC Name1-(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
InChIInChI=1S/C19H34N2OS/c1-7-18(17(5)6)9-10-19(8-2)23(22)21-13-11-20(12-14-21)15-16(3)4/h7-10,16-17H,11-15H2,1-6H3/b10-9-,18-7+,19-8+
InChIKeyCDYLZSHFCSSCMT-OMSGRQHASA-N
XLogP3.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 53.99
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 1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine?
The IUPAC name of 1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine (CID 156877904) is 1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine.
What is the SMILES notation for 1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine?
The canonical SMILES for 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.
What is the InChIKey of 1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine?
The InChIKey is CDYLZSHFCSSCMT-OMSGRQHASA-N. The full InChI is InChI=1S/C19H34N2OS/c1-7-18(17(5)6)9-10-19(8-2)23(22)21-13-11-20(12-14-21)15-16(3)4/h7-10,16-17H,11-15H2,1-6H3/b10-9-,18-7+,19-8+.
What are the key properties of 1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine?
1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine has a molecular weight of 338.56 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-[(2E,4Z,6Z)-6-propan-2-ylocta-2,4,6-trien-3-yl]sulfinylpiperazine is sourced from PubChem (CID 156877904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).