(4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine

C22H32N2 — CID 167065049

IUPAC(4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine
SMILESC=C/C(=C(/C=C\CC(=C)C)C(=C)C)[C@]1(C)C/C=C\C(C)=C/NCN1
InChIInChI=1S/C22H32N2/c1-8-21(20(18(4)5)13-9-11-17(2)3)22(7)14-10-12-19(6)15-23-16-24-22/h8-10,12-13,15,23-24H,1-2,4,11,14,16H2,3,5-7H3/b12-10-,13-9-,19-15-,21-20+/t22-/m0/s1
InChIKeyZRSKSFVZHBGJLK-KBOMIFOXSA-N
MW324.51 g/mol
LogP5.33
Rot. Bonds6

About (4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine

(4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine (PubChem CID 167065049) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is (4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine.

Molecular Properties

Compound Name(4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine
PubChem CID167065049
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name(4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine
SMILESC=C/C(=C(/C=C\CC(=C)C)C(=C)C)[C@]1(C)C/C=C\C(C)=C/NCN1
InChIInChI=1S/C22H32N2/c1-8-21(20(18(4)5)13-9-11-17(2)3)22(7)14-10-12-19(6)15-23-16-24-22/h8-10,12-13,15,23-24H,1-2,4,11,14,16H2,3,5-7H3/b12-10-,13-9-,19-15-,21-20+/t22-/m0/s1
InChIKeyZRSKSFVZHBGJLK-KBOMIFOXSA-N
XLogP5.33
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine?
The IUPAC name of (4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine (CID 167065049) is (4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine.
What is the SMILES notation for (4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine?
The canonical SMILES for (4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine is C=C/C(=C(/C=C\CC(=C)C)C(=C)C)[C@]1(C)C/C=C\C(C)=C/NCN1.
What is the InChIKey of (4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine?
The InChIKey is ZRSKSFVZHBGJLK-KBOMIFOXSA-N. The full InChI is InChI=1S/C22H32N2/c1-8-21(20(18(4)5)13-9-11-17(2)3)22(7)14-10-12-19(6)15-23-16-24-22/h8-10,12-13,15,23-24H,1-2,4,11,14,16H2,3,5-7H3/b12-10-,13-9-,19-15-,21-20+/t22-/m0/s1.
What are the key properties of (4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine?
(4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine has a molecular weight of 324.51 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6Z,8Z)-4,8-dimethyl-4-[(3E,5Z)-8-methyl-4-prop-1-en-2-ylnona-1,3,5,8-tetraen-3-yl]-1,2,3,5-tetrahydro-1,3-diazonine is sourced from PubChem (CID 167065049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).