1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol

C29H49NS2 — CID 144536831

IUPAC1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol
SMILESC/C=C\C(=C/C=C/S)NC.CC.CC/C=C(\C=C(\C)c1ccc(C)cc1)C(C)(C)C.CS
InChIInChI=1S/C18H26.C8H13NS.C2H6.CH4S/c1-7-8-17(18(4,5)6)13-15(3)16-11-9-14(2)10-12-16;1-3-5-8(9-2)6-4-7-10;2*1-2/h8-13H,7H2,1-6H3;3-7,9-10H,1-2H3;1-2H3;2H,1H3/b15-13-,17-8+;5-3-,7-4+,8-6+;;
InChIKeyDVFWPDXBCZSWQR-CMPUKSPKSA-N
MW475.85 g/mol
LogP9.46
Rot. Bonds6

About 1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol

1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol (PubChem CID 144536831) has the molecular formula C29H49NS2 and a molecular weight of 475.85 g/mol. Its IUPAC name is 1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol.

Molecular Properties

Compound Name1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol
PubChem CID144536831
Molecular FormulaC29H49NS2
Molecular Weight475.85 g/mol
Exact Mass475.33
IUPAC Name1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol
SMILESC/C=C\C(=C/C=C/S)NC.CC.CC/C=C(\C=C(\C)c1ccc(C)cc1)C(C)(C)C.CS
InChIInChI=1S/C18H26.C8H13NS.C2H6.CH4S/c1-7-8-17(18(4,5)6)13-15(3)16-11-9-14(2)10-12-16;1-3-5-8(9-2)6-4-7-10;2*1-2/h8-13H,7H2,1-6H3;3-7,9-10H,1-2H3;1-2H3;2H,1H3/b15-13-,17-8+;5-3-,7-4+,8-6+;;
InChIKeyDVFWPDXBCZSWQR-CMPUKSPKSA-N
XLogP9.46
TPSA12.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.85
LogP ≤ 59.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol?
The IUPAC name of 1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol (CID 144536831) is 1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol.
What is the SMILES notation for 1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol?
The canonical SMILES for 1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol is C/C=C\C(=C/C=C/S)NC.CC.CC/C=C(\C=C(\C)c1ccc(C)cc1)C(C)(C)C.CS.
What is the InChIKey of 1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol?
The InChIKey is DVFWPDXBCZSWQR-CMPUKSPKSA-N. The full InChI is InChI=1S/C18H26.C8H13NS.C2H6.CH4S/c1-7-8-17(18(4,5)6)13-15(3)16-11-9-14(2)10-12-16;1-3-5-8(9-2)6-4-7-10;2*1-2/h8-13H,7H2,1-6H3;3-7,9-10H,1-2H3;1-2H3;2H,1H3/b15-13-,17-8+;5-3-,7-4+,8-6+;;.
What are the key properties of 1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol?
1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol has a molecular weight of 475.85 g/mol, XLogP of 9.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,4E)-4-tert-butylhepta-2,4-dien-2-yl]-4-methylbenzene;ethane;methanethiol;(1E,3E,5Z)-4-(methylamino)hepta-1,3,5-triene-1-thiol is sourced from PubChem (CID 144536831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).