acetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane

C26H49NO2 — CID 142550030

IUPACacetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane
SMILESC#C.C/C=C\C(CN(CCCC)C(/C=C\COC)=C/C)=C(/C)OC.CC.CCC
InChIInChI=1S/C19H33NO2.C3H8.C2H6.C2H2/c1-7-10-14-20(19(9-3)13-11-15-21-5)16-18(12-8-2)17(4)22-6;1-3-2;2*1-2/h8-9,11-13H,7,10,14-16H2,1-6H3;3H2,1-2H3;1-2H3;1-2H/b12-8-,13-11-,18-17-,19-9+;;;
InChIKeyIRQRGIZESDBAEP-BZHUQTRISA-N
MW407.68 g/mol
LogP7.38
Rot. Bonds11

About acetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane

acetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane (PubChem CID 142550030) has the molecular formula C26H49NO2 and a molecular weight of 407.68 g/mol. Its IUPAC name is acetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane.

Molecular Properties

Compound Nameacetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane
PubChem CID142550030
Molecular FormulaC26H49NO2
Molecular Weight407.68 g/mol
Exact Mass407.38
IUPAC Nameacetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane
SMILESC#C.C/C=C\C(CN(CCCC)C(/C=C\COC)=C/C)=C(/C)OC.CC.CCC
InChIInChI=1S/C19H33NO2.C3H8.C2H6.C2H2/c1-7-10-14-20(19(9-3)13-11-15-21-5)16-18(12-8-2)17(4)22-6;1-3-2;2*1-2/h8-9,11-13H,7,10,14-16H2,1-6H3;3H2,1-2H3;1-2H3;1-2H/b12-8-,13-11-,18-17-,19-9+;;;
InChIKeyIRQRGIZESDBAEP-BZHUQTRISA-N
XLogP7.38
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.68
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-N-butan-2-yl-6-methoxy-N-[(5-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4,6-trien-3-amine
CID 138519234
3-N,3-N-diethyl-1-N-[(2E,4E)-4-methoxy-5-methylhepta-2,4-dien-2-yl]-1-N-methylbutane-1,3-diamine
CID 143900110
ethane;(5Z,6E)-5-ethylidene-3-methoxy-N,N-dimethyl-6-prop-2-enylidenecyclohexa-1,3-dien-1-amine
CID 145582734
3-[(3E,5E)-5-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]octa-1,3,5,7-tetraen-3-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine
CID 146482588
3-[(2E,4E)-4-[5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]hepta-2,4,6-trien-2-yl]-5-ethenyl-6-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine
CID 154953359
3-[(1E,2E)-3-[6-[(1Z)-buta-1,3-dienyl]-5-ethenyl-2,4-dihydro-1,3-oxazin-3-yl]-1-prop-2-enylidenepenta-2,4-dienyl]-6-ethenyl-5-[(Z)-prop-1-enyl]-2,4-dihydro-1,3-oxazine
CID 156376823
N,N'-diethyl-N'-[(3E,5E)-3-ethyl-5-methoxyhepta-1,3,5-trien-2-yl]-N-methylpropane-1,3-diamine
CID 156421002
5-[(1Z)-buta-1,3-dienyl]-6-ethenyl-3-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-2,4-dihydro-1,3-oxazine
CID 174181913
(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine
CID 142550031
4-ethyl-3-[(1Z)-3-methoxybuta-1,3-dienyl]-1-methyl-5-methylidene-2H-pyrrole
CID 143990975
N-ethyl-N-[[(3Z,5E,7E,10E)-7-methoxy-5-methyl-4-prop-1-en-2-yl-1-oxacycloundeca-3,5,7,10-tetraen-3-yl]methyl]butan-1-amine
CID 144829959

Frequently Asked Questions

What is the IUPAC name of acetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane?
The IUPAC name of acetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane (CID 142550030) is acetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane.
What is the SMILES notation for acetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane?
The canonical SMILES for acetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane is C#C.C/C=C\C(CN(CCCC)C(/C=C\COC)=C/C)=C(/C)OC.CC.CCC.
What is the InChIKey of acetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane?
The InChIKey is IRQRGIZESDBAEP-BZHUQTRISA-N. The full InChI is InChI=1S/C19H33NO2.C3H8.C2H6.C2H2/c1-7-10-14-20(19(9-3)13-11-15-21-5)16-18(12-8-2)17(4)22-6;1-3-2;2*1-2/h8-9,11-13H,7,10,14-16H2,1-6H3;3H2,1-2H3;1-2H3;1-2H/b12-8-,13-11-,18-17-,19-9+;;;.
What are the key properties of acetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane?
acetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane has a molecular weight of 407.68 g/mol, XLogP of 7.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(Z,2Z)-N-butyl-2-(1-methoxyethylidene)-N-[(2E,4Z)-6-methoxyhexa-2,4-dien-3-yl]pent-3-en-1-amine;ethane;propane is sourced from PubChem (CID 142550030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).