(3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane

C23H35N — CID 143757919

IUPAC(3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane
SMILESC=CC1=C(C=C)/C(=C\CCNC)c2ccccc2CC1.CC.CC
InChIInChI=1S/C19H23N.2C2H6/c1-4-15-12-13-16-9-6-7-10-18(16)19(17(15)5-2)11-8-14-20-3;2*1-2/h4-7,9-11,20H,1-2,8,12-14H2,3H3;2*1-2H3/b19-11+;;
InChIKeyTWEULZQRUSNIMK-KRYQRJNDSA-N
MW325.54 g/mol
LogP6.35
Rot. Bonds5

About (3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane

(3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane (PubChem CID 143757919) has the molecular formula C23H35N and a molecular weight of 325.54 g/mol. Its IUPAC name is (3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane.

Molecular Properties

Compound Name(3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane
PubChem CID143757919
Molecular FormulaC23H35N
Molecular Weight325.54 g/mol
Exact Mass325.28
IUPAC Name(3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane
SMILESC=CC1=C(C=C)/C(=C\CCNC)c2ccccc2CC1.CC.CC
InChIInChI=1S/C19H23N.2C2H6/c1-4-15-12-13-16-9-6-7-10-18(16)19(17(15)5-2)11-8-14-20-3;2*1-2/h4-7,9-11,20H,1-2,8,12-14H2,3H3;2*1-2H3/b19-11+;;
InChIKeyTWEULZQRUSNIMK-KRYQRJNDSA-N
XLogP6.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-[6-ethenyl-7-[(Z)-prop-1-enyl]-8,9-dihydrobenzo[7]annulen-5-ylidene]propan-1-amine
CID 143127856
(3E)-3-[2,6-bis(ethenyl)-3,7-bis[(Z)-prop-1-enyl]cyclohepta-2,6-dien-1-ylidene]-N-methylpropan-1-amine;ethane
CID 143757898
3-(6H-benzo[c][1]benzoxepin-11-ylidene)-N-methylpropan-1-amine;hydrochloride
CID 17908
N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine
CID 90668881
3-(4,13-dithiatricyclo[8.3.0.03,7]trideca-1(10),3(7),5,11-tetraen-2-ylidene)-N-methylpropan-1-amine
CID 171984193
(2S,3S)-2-amino-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoic acid;N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 134210604
2-[3-(sulfinatoamino)propylidene]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene
CID 123261654
ethane;3-[6-ethenyl-7-[(Z)-prop-1-enyl]-8,9-dihydro-5H-benzo[7]annulen-5-yl]-N-methylpropan-1-amine
CID 143757912
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
trimethyl-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]azanium iodide
CID 134990261
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
CID 117064953
9,10-dihydrophenanthrene;ethane
CID 143759681

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane?
The IUPAC name of (3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane (CID 143757919) is (3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane.
What is the SMILES notation for (3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane?
The canonical SMILES for (3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane is C=CC1=C(C=C)/C(=C\CCNC)c2ccccc2CC1.CC.CC.
What is the InChIKey of (3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane?
The InChIKey is TWEULZQRUSNIMK-KRYQRJNDSA-N. The full InChI is InChI=1S/C19H23N.2C2H6/c1-4-15-12-13-16-9-6-7-10-18(16)19(17(15)5-2)11-8-14-20-3;2*1-2/h4-7,9-11,20H,1-2,8,12-14H2,3H3;2*1-2H3/b19-11+;;.
What are the key properties of (3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane?
(3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane has a molecular weight of 325.54 g/mol, XLogP of 6.35, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[6,7-bis(ethenyl)-8,9-dihydrobenzo[7]annulen-5-ylidene]-N-methylpropan-1-amine;ethane is sourced from PubChem (CID 143757919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).