ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene

C30H45NO2 — CID 142834135

About ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene

ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene (PubChem CID 142834135) has the molecular formula C30H45NO2 and a molecular weight of 451.70 g/mol. Its IUPAC name is ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene.

Molecular Properties

• Compound Name: ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene
• PubChem CID: 142834135
• Molecular Formula: C30H45NO2
• Molecular Weight: 451.70 g/mol
• Exact Mass: 451.35
• IUPAC Name: ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene
• SMILES: C#CCOC1=C(/C(C)=C/C=C(\C=C)OC)C=C(CN[C@H](C)/C(C)=C/C)CC=C1.C=CC.CC
• InChI: InChI=1S/C25H33NO2.C3H6.C2H6/c1-8-16-28-25-13-11-12-22(18-26-21(6)19(4)9-2)17-24(25)20(5)14-15-23(10-3)27-7;1-3-2;1-2/h1,9-11,13-15,17,21,26H,3,12,16,18H2,2,4-7H3;3H,1H2,2H3;1-2H3/b19-9+,20-14+,23-15+;;/t21-;;/m1../s1
• InChIKey: FCVXQYUTFGZELS-PLCDYSCYSA-N
• XLogP: 7.60
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.70
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene?

The IUPAC name of ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene (CID 142834135) is ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene.

What is the SMILES notation for ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene?

The canonical SMILES for ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene is C#CCOC1=C(/C(C)=C/C=C(\C=C)OC)C=C(CN[C@H](C)/C(C)=C/C)CC=C1.C=CC.CC.

What is the InChIKey of ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene?

The InChIKey is FCVXQYUTFGZELS-PLCDYSCYSA-N. The full InChI is InChI=1S/C25H33NO2.C3H6.C2H6/c1-8-16-28-25-13-11-12-22(18-26-21(6)19(4)9-2)17-24(25)20(5)14-15-23(10-3)27-7;1-3-2;1-2/h1,9-11,13-15,17,21,26H,3,12,16,18H2,2,4-7H3;3H,1H2,2H3;1-2H3/b19-9+,20-14+,23-15+;;/t21-;;/m1../s1.

What are the key properties of ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene?

ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene has a molecular weight of 451.70 g/mol, XLogP of 7.60, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(E,2R)-N-[[3-[(2E,4E)-5-methoxyhepta-2,4,6-trien-2-yl]-4-prop-2-ynoxycyclohepta-1,3,5-trien-1-yl]methyl]-3-methylpent-3-en-2-amine;prop-1-ene is sourced from PubChem (CID 142834135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).