(1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane

C29H52N4O2S — CID 143280031

IUPAC(1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane
SMILESC=C/C(C)=C\C=C(/C)CN1CCC(N2CCN(C/C(C)=C\C(C)=C/N)CC2CC)CC1.CS(C)(=O)=O
InChIInChI=1S/C27H46N4.C2H6O2S/c1-7-22(3)9-10-23(4)19-29-13-11-27(12-14-29)31-16-15-30(21-26(31)8-2)20-25(6)17-24(5)18-28;1-5(2,3)4/h7,9-10,17-18,26-27H,1,8,11-16,19-21,28H2,2-6H3;1-2H3/b22-9-,23-10+,24-18-,25-17-;
InChIKeyPQDPAHDBVZLNTO-CNMWWERJSA-N
MW520.83 g/mol
LogP4.40
Rot. Bonds9

About (1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane

(1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane (PubChem CID 143280031) has the molecular formula C29H52N4O2S and a molecular weight of 520.83 g/mol. Its IUPAC name is (1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane.

Molecular Properties

Compound Name(1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane
PubChem CID143280031
Molecular FormulaC29H52N4O2S
Molecular Weight520.83 g/mol
Exact Mass520.38
IUPAC Name(1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane
SMILESC=C/C(C)=C\C=C(/C)CN1CCC(N2CCN(C/C(C)=C\C(C)=C/N)CC2CC)CC1.CS(C)(=O)=O
InChIInChI=1S/C27H46N4.C2H6O2S/c1-7-22(3)9-10-23(4)19-29-13-11-27(12-14-29)31-16-15-30(21-26(31)8-2)20-25(6)17-24(5)18-28;1-5(2,3)4/h7,9-10,17-18,26-27H,1,8,11-16,19-21,28H2,2-6H3;1-2H3/b22-9-,23-10+,24-18-,25-17-;
InChIKeyPQDPAHDBVZLNTO-CNMWWERJSA-N
XLogP4.40
TPSA69.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.83
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane?
The IUPAC name of (1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane (CID 143280031) is (1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane.
What is the SMILES notation for (1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane?
The canonical SMILES for (1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane is C=C/C(C)=C\C=C(/C)CN1CCC(N2CCN(C/C(C)=C\C(C)=C/N)CC2CC)CC1.CS(C)(=O)=O.
What is the InChIKey of (1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane?
The InChIKey is PQDPAHDBVZLNTO-CNMWWERJSA-N. The full InChI is InChI=1S/C27H46N4.C2H6O2S/c1-7-22(3)9-10-23(4)19-29-13-11-27(12-14-29)31-16-15-30(21-26(31)8-2)20-25(6)17-24(5)18-28;1-5(2,3)4/h7,9-10,17-18,26-27H,1,8,11-16,19-21,28H2,2-6H3;1-2H3/b22-9-,23-10+,24-18-,25-17-;.
What are the key properties of (1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane?
(1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane has a molecular weight of 520.83 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-5-[4-[1-[(2E,4Z)-2,5-dimethylhepta-2,4,6-trienyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-2,4-dimethylpenta-1,3-dien-1-amine;methylsulfonylmethane is sourced from PubChem (CID 143280031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).