ethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane

C30H56N2O2 — CID 143623435

IUPACethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane
SMILESC=CC(C/C(C)=C(\C)C(C)N1CCC(NC(O)C2=CC(C)CC=C2)CC1C)OC.CC.CCC
InChIInChI=1S/C25H42N2O2.C3H8.C2H6/c1-8-24(29-7)15-18(3)20(5)21(6)27-13-12-23(16-19(27)4)26-25(28)22-11-9-10-17(2)14-22;1-3-2;1-2/h8-9,11,14,17,19,21,23-26,28H,1,10,12-13,15-16H2,2-7H3;3H2,1-2H3;1-2H3/b20-18+;;
InChIKeyXUTYSUXKHAAPNO-VIPPSAFOSA-N
MW476.79 g/mol
LogP7.03
Rot. Bonds9

About ethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane

ethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane (PubChem CID 143623435) has the molecular formula C30H56N2O2 and a molecular weight of 476.79 g/mol. Its IUPAC name is ethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane.

Molecular Properties

Compound Nameethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane
PubChem CID143623435
Molecular FormulaC30H56N2O2
Molecular Weight476.79 g/mol
Exact Mass476.43
IUPAC Nameethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane
SMILESC=CC(C/C(C)=C(\C)C(C)N1CCC(NC(O)C2=CC(C)CC=C2)CC1C)OC.CC.CCC
InChIInChI=1S/C25H42N2O2.C3H8.C2H6/c1-8-24(29-7)15-18(3)20(5)21(6)27-13-12-23(16-19(27)4)26-25(28)22-11-9-10-17(2)14-22;1-3-2;1-2/h8-9,11,14,17,19,21,23-26,28H,1,10,12-13,15-16H2,2-7H3;3H2,1-2H3;1-2H3/b20-18+;;
InChIKeyXUTYSUXKHAAPNO-VIPPSAFOSA-N
XLogP7.03
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.79
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane?
The IUPAC name of ethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane (CID 143623435) is ethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane.
What is the SMILES notation for ethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane?
The canonical SMILES for ethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane is C=CC(C/C(C)=C(\C)C(C)N1CCC(NC(O)C2=CC(C)CC=C2)CC1C)OC.CC.CCC.
What is the InChIKey of ethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane?
The InChIKey is XUTYSUXKHAAPNO-VIPPSAFOSA-N. The full InChI is InChI=1S/C25H42N2O2.C3H8.C2H6/c1-8-24(29-7)15-18(3)20(5)21(6)27-13-12-23(16-19(27)4)26-25(28)22-11-9-10-17(2)14-22;1-3-2;1-2/h8-9,11,14,17,19,21,23-26,28H,1,10,12-13,15-16H2,2-7H3;3H2,1-2H3;1-2H3/b20-18+;;.
What are the key properties of ethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane?
ethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane has a molecular weight of 476.79 g/mol, XLogP of 7.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[[1-[(3E)-6-methoxy-3,4-dimethylocta-3,7-dien-2-yl]-2-methylpiperidin-4-yl]amino]-(3-methylcyclohexa-1,5-dien-1-yl)methanol;propane is sourced from PubChem (CID 143623435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).