azane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane

C22H35N3O2 — CID 142291783

IUPACazane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane
SMILESC=C/C1=C(C=C)/C(N)=C(/N)c2ccccc2C(OC(C)=O)C1.CC.CC.N
InChIInChI=1S/C18H20N2O2.2C2H6.H3N/c1-4-12-10-16(22-11(3)21)14-8-6-7-9-15(14)18(20)17(19)13(12)5-2;2*1-2;/h4-9,16H,1-2,10,19-20H2,3H3;2*1-2H3;1H3/b13-12-,18-17-;;;
InChIKeyAYZBEQMRFBCMMM-DCBHIFCLSA-N
MW373.54 g/mol
LogP5.16
Rot. Bonds3

About azane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane

azane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane (PubChem CID 142291783) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is azane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane.

Molecular Properties

Compound Nameazane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane
PubChem CID142291783
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Nameazane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane
SMILESC=C/C1=C(C=C)/C(N)=C(/N)c2ccccc2C(OC(C)=O)C1.CC.CC.N
InChIInChI=1S/C18H20N2O2.2C2H6.H3N/c1-4-12-10-16(22-11(3)21)14-8-6-7-9-15(14)18(20)17(19)13(12)5-2;2*1-2;/h4-9,16H,1-2,10,19-20H2,3H3;2*1-2H3;1H3/b13-12-,18-17-;;;
InChIKeyAYZBEQMRFBCMMM-DCBHIFCLSA-N
XLogP5.16
TPSA113.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze azane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane with MolForge

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Related Compounds

[(5Z,7E)-5-amino-6-[amino(methyl)amino]-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate
CID 142291730
7-bicyclo[4.2.0]octa-1,3,5-trienyl acetate;carbon monoxide;chromium
CID 134872418
[(5R,10R)-5-acetyloxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-10-yl] acetate
CID 102118384
(3-oxo-1,2-dihydroinden-1-yl) 2-iodobutanoate
CID 137452937
[(1S,3S)-3-methyl-2,3-dihydro-1H-inden-1-yl] acetate
CID 11961495
(3-methylidene-1,2-dihydroinden-1-yl) 2,2-dimethylpropanoate
CID 59868532
(5-ethenyl-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl) acetate
CID 140709226
(3,8-dioxo-1,2,2a,8a-tetrahydrocyclobuta[b]naphthalen-2-yl) acetate
CID 15140830
(3Z,5Z)-6-[amino(methyl)amino]-3,4-bis(ethenyl)-1-methyl-2H-1-benzazocin-5-amine;ethane
CID 153397876
9H-fluoren-9-yl N-amino-N-methylcarbamate
CID 100991208
[(1S)-1,2-dihydroacenaphthylen-1-yl] acetate
CID 7018923
(1-methylidene-3,4-dihydro-2H-naphthalen-2-yl) acetate
CID 100962209

Frequently Asked Questions

What is the IUPAC name of azane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane?
The IUPAC name of azane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane (CID 142291783) is azane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane.
What is the SMILES notation for azane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane?
The canonical SMILES for azane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane is C=C/C1=C(C=C)/C(N)=C(/N)c2ccccc2C(OC(C)=O)C1.CC.CC.N.
What is the InChIKey of azane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane?
The InChIKey is AYZBEQMRFBCMMM-DCBHIFCLSA-N. The full InChI is InChI=1S/C18H20N2O2.2C2H6.H3N/c1-4-12-10-16(22-11(3)21)14-8-6-7-9-15(14)18(20)17(19)13(12)5-2;2*1-2;/h4-9,16H,1-2,10,19-20H2,3H3;2*1-2H3;1H3/b13-12-,18-17-;;;.
What are the key properties of azane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane?
azane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane has a molecular weight of 373.54 g/mol, XLogP of 5.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[(5Z,7E)-5,6-diamino-7,8-bis(ethenyl)-9,10-dihydrobenzo[8]annulen-10-yl] acetate;ethane is sourced from PubChem (CID 142291783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).