1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane

C29H54N2O3 — CID 145027104

IUPAC1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane
SMILESC/C=C(\C=C(/C)OC)OC.C=C(C)CCN(CC(O)CN)C1CCC(/C=C\C)=C(CC)C1.CC
InChIInChI=1S/C19H34N2O.C8H14O2.C2H6/c1-5-7-17-8-9-18(12-16(17)6-2)21(11-10-15(3)4)14-19(22)13-20;1-5-8(10-4)6-7(2)9-3;1-2/h5,7,18-19,22H,3,6,8-14,20H2,1-2,4H3;5-6H,1-4H3;1-2H3/b7-5-;7-6+,8-5+;
InChIKeyQMETUDHAOMISNA-HOVHZZNMSA-N
MW478.76 g/mol
LogP6.52
Rot. Bonds12

About 1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane

1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane (PubChem CID 145027104) has the molecular formula C29H54N2O3 and a molecular weight of 478.76 g/mol. Its IUPAC name is 1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane.

Molecular Properties

Compound Name1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane
PubChem CID145027104
Molecular FormulaC29H54N2O3
Molecular Weight478.76 g/mol
Exact Mass478.41
IUPAC Name1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane
SMILESC/C=C(\C=C(/C)OC)OC.C=C(C)CCN(CC(O)CN)C1CCC(/C=C\C)=C(CC)C1.CC
InChIInChI=1S/C19H34N2O.C8H14O2.C2H6/c1-5-7-17-8-9-18(12-16(17)6-2)21(11-10-15(3)4)14-19(22)13-20;1-5-8(10-4)6-7(2)9-3;1-2/h5,7,18-19,22H,3,6,8-14,20H2,1-2,4H3;5-6H,1-4H3;1-2H3/b7-5-;7-6+,8-5+;
InChIKeyQMETUDHAOMISNA-HOVHZZNMSA-N
XLogP6.52
TPSA67.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane?
The IUPAC name of 1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane (CID 145027104) is 1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane.
What is the SMILES notation for 1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane?
The canonical SMILES for 1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane is C/C=C(\C=C(/C)OC)OC.C=C(C)CCN(CC(O)CN)C1CCC(/C=C\C)=C(CC)C1.CC.
What is the InChIKey of 1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane?
The InChIKey is QMETUDHAOMISNA-HOVHZZNMSA-N. The full InChI is InChI=1S/C19H34N2O.C8H14O2.C2H6/c1-5-7-17-8-9-18(12-16(17)6-2)21(11-10-15(3)4)14-19(22)13-20;1-5-8(10-4)6-7(2)9-3;1-2/h5,7,18-19,22H,3,6,8-14,20H2,1-2,4H3;5-6H,1-4H3;1-2H3/b7-5-;7-6+,8-5+;.
What are the key properties of 1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane?
1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane has a molecular weight of 478.76 g/mol, XLogP of 6.52, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[[3-ethyl-4-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-(3-methylbut-3-enyl)amino]propan-2-ol;(2E,4E)-2,4-dimethoxyhexa-2,4-diene;ethane is sourced from PubChem (CID 145027104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).