acetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene

C31H48N2 — CID 143342743

IUPACacetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene
SMILESC#C.C=C(NC(C)/C(C)=C/C=C(\C)C(=C)CC)/C(C=C(C)C)=N\C(C)=C\C(C)=C/C.C=CC
InChIInChI=1S/C26H40N2.C3H6.C2H2/c1-12-19(5)17-23(9)27-26(16-18(3)4)25(11)28-24(10)22(8)15-14-21(7)20(6)13-2;1-3-2;1-2/h12,14-17,24,28H,6,11,13H2,1-5,7-10H3;3H,1H2,2H3;1-2H/b19-12-,21-14+,22-15+,23-17+,27-26-;;
InChIKeyYXBPEWCSBQCFSL-JYFBGQKASA-N
MW448.74 g/mol
LogP9.06
Rot. Bonds10

About acetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene

acetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene (PubChem CID 143342743) has the molecular formula C31H48N2 and a molecular weight of 448.74 g/mol. Its IUPAC name is acetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene.

Molecular Properties

Compound Nameacetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene
PubChem CID143342743
Molecular FormulaC31H48N2
Molecular Weight448.74 g/mol
Exact Mass448.38
IUPAC Nameacetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene
SMILESC#C.C=C(NC(C)/C(C)=C/C=C(\C)C(=C)CC)/C(C=C(C)C)=N\C(C)=C\C(C)=C/C.C=CC
InChIInChI=1S/C26H40N2.C3H6.C2H2/c1-12-19(5)17-23(9)27-26(16-18(3)4)25(11)28-24(10)22(8)15-14-21(7)20(6)13-2;1-3-2;1-2/h12,14-17,24,28H,6,11,13H2,1-5,7-10H3;3H,1H2,2H3;1-2H/b19-12-,21-14+,22-15+,23-17+,27-26-;;
InChIKeyYXBPEWCSBQCFSL-JYFBGQKASA-N
XLogP9.06
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 59.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine
CID 137465240
[6-(Ethylamino)-4-propylhepta-3,5-dien-2-ylidene]-methylazanium
CID 59120193
(3Z)-N-ethyl-5-methyl-3-[1-(propan-2-ylideneamino)ethenyl]hexa-3,5-dien-1-amine
CID 91426030
[4-Ethyl-5-methylimino-11-(prop-2-enylamino)trideca-3,7,10,12-tetraen-3-yl]-methyl-methylideneazanium
CID 91589718
N,3-dimethyl-7-propan-2-ylimino-4-prop-1-en-2-ylcyclohepta-1,3,5-trien-1-amine
CID 123740090
N,2,5-trimethyl-4-(propan-2-ylideneamino)cyclohepta-2,4,6-trien-1-amine
CID 130374676
(3Z,5E,9E)-8-[(Z)-4-(butan-2-ylamino)but-2-en-2-yl]imino-N-ethyl-6-methylundeca-1,3,5,9-tetraen-2-amine
CID 132185571
(4E,6E)-6-(3,5-dimethyl-2H-pyrrol-4-yl)-N-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]-3-methylideneocta-4,6-dien-4-amine
CID 138565172
(2Z,4Z,6E)-6-ethanimidoyl-N-ethylocta-2,4,6-trien-3-amine
CID 142860650
6-[[[(4E)-5,6-dimethyl-3-[(E)-4-methyliminobut-2-en-2-yl]iminohepta-1,4,6-trien-2-yl]amino]methyl]-2-propylcyclohepta-1,4,6-trien-1-amine
CID 143342506
acetylene;N-[(4,5-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]-1-[(2E)-2-ethylidene-1-methyl-6-prop-1-en-2-ylpyrimidin-4-yl]ethenamine;ethane
CID 143343143
ethenamine;(2E,4E)-5-ethenyl-2-methyl-6-methylidene-N-[(4Z)-3-[(E)-4-methyliminobut-2-en-2-yl]iminohexa-1,4-dien-2-yl]octa-2,4-dien-1-amine;2-methylprop-1-ene
CID 143343272

Frequently Asked Questions

What is the IUPAC name of acetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene?
The IUPAC name of acetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene (CID 143342743) is acetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene.
What is the SMILES notation for acetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene?
The canonical SMILES for acetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene is C#C.C=C(NC(C)/C(C)=C/C=C(\C)C(=C)CC)/C(C=C(C)C)=N\C(C)=C\C(C)=C/C.C=CC.
What is the InChIKey of acetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene?
The InChIKey is YXBPEWCSBQCFSL-JYFBGQKASA-N. The full InChI is InChI=1S/C26H40N2.C3H6.C2H2/c1-12-19(5)17-23(9)27-26(16-18(3)4)25(11)28-24(10)22(8)15-14-21(7)20(6)13-2;1-3-2;1-2/h12,14-17,24,28H,6,11,13H2,1-5,7-10H3;3H,1H2,2H3;1-2H/b19-12-,21-14+,22-15+,23-17+,27-26-;;.
What are the key properties of acetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene?
acetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene has a molecular weight of 448.74 g/mol, XLogP of 9.06, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;(3E,5E)-3,6-dimethyl-7-methylidene-N-[5-methyl-3-[(2E,4Z)-4-methylhexa-2,4-dien-2-yl]iminohexa-1,4-dien-2-yl]nona-3,5-dien-2-amine;prop-1-ene is sourced from PubChem (CID 143342743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).