2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine

C27H41NO — CID 167199891

IUPAC2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine
SMILESC=C(CNCC(C)CCCC)C/C1=C/C=CC(OC(=C)C=CC/C=C\C)C=CC1
InChIInChI=1S/C27H41NO/c1-6-8-10-11-15-25(5)29-27-18-12-16-26(17-13-19-27)20-24(4)22-28-21-23(3)14-9-7-2/h6,8,11-13,15-16,18-19,23,27-28H,4-5,7,9-10,14,17,20-22H2,1-3H3/b8-6-,15-11?,18-12?,19-13?,26-16+
InChIKeyFQUQZZSIUHKKSN-QDBFBPTHSA-N
MW395.63 g/mol
LogP7.21
Rot. Bonds14

About 2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine

2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine (PubChem CID 167199891) has the molecular formula C27H41NO and a molecular weight of 395.63 g/mol. Its IUPAC name is 2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine
PubChem CID167199891
Molecular FormulaC27H41NO
Molecular Weight395.63 g/mol
Exact Mass395.32
IUPAC Name2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine
SMILESC=C(CNCC(C)CCCC)C/C1=C/C=CC(OC(=C)C=CC/C=C\C)C=CC1
InChIInChI=1S/C27H41NO/c1-6-8-10-11-15-25(5)29-27-18-12-16-26(17-13-19-27)20-24(4)22-28-21-23(3)14-9-7-2/h6,8,11-13,15-16,18-19,23,27-28H,4-5,7,9-10,14,17,20-22H2,1-3H3/b8-6-,15-11?,18-12?,19-13?,26-16+
InChIKeyFQUQZZSIUHKKSN-QDBFBPTHSA-N
XLogP7.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine?
The IUPAC name of 2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine (CID 167199891) is 2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine.
What is the SMILES notation for 2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine?
The canonical SMILES for 2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine is C=C(CNCC(C)CCCC)C/C1=C/C=CC(OC(=C)C=CC/C=C\C)C=CC1.
What is the InChIKey of 2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine?
The InChIKey is FQUQZZSIUHKKSN-QDBFBPTHSA-N. The full InChI is InChI=1S/C27H41NO/c1-6-8-10-11-15-25(5)29-27-18-12-16-26(17-13-19-27)20-24(4)22-28-21-23(3)14-9-7-2/h6,8,11-13,15-16,18-19,23,27-28H,4-5,7,9-10,14,17,20-22H2,1-3H3/b8-6-,15-11?,18-12?,19-13?,26-16+.
What are the key properties of 2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine?
2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine has a molecular weight of 395.63 g/mol, XLogP of 7.21, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[[(1E)-5-[(6Z)-octa-1,3,6-trien-2-yl]oxycycloocta-1,3,6-trien-1-yl]methyl]prop-2-enyl]hexan-1-amine is sourced from PubChem (CID 167199891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).