ethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine

C54H95N5 — CID 143344869

IUPACethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine
SMILESC=C.C=C1CC(NCc2cccc(CNC)c2)=C1N.C=CC/C=C(C)/N=C(/C=C(\C)C(=C)NC(CC=C)CCC/C(C)=C(\C)C=C)C(=C)C.CC.CC.CC.CC.CC
InChIInChI=1S/C28H42N2.C14H19N3.5C2H6.C2H4/c1-11-14-18-25(9)29-28(21(4)5)20-24(8)26(10)30-27(16-12-2)19-15-17-23(7)22(6)13-3;1-10-6-13(14(10)15)17-9-12-5-3-4-11(7-12)8-16-2;6*1-2/h11-13,18,20,27,30H,1-4,10,14-17,19H2,5-9H3;3-5,7,16-17H,1,6,8-9,15H2,2H3;5*1-2H3;1-2H2/b23-22+,24-20+,25-18+,29-28-;;;;;;;
InChIKeyKEFXIXCRYYNDOC-MXQZTRJWSA-N
MW814.39 g/mol
LogP15.73
Rot. Bonds20

About ethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine

ethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine (PubChem CID 143344869) has the molecular formula C54H95N5 and a molecular weight of 814.39 g/mol. Its IUPAC name is ethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine.

Molecular Properties

Compound Nameethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine
PubChem CID143344869
Molecular FormulaC54H95N5
Molecular Weight814.39 g/mol
Exact Mass813.76
IUPAC Nameethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine
SMILESC=C.C=C1CC(NCc2cccc(CNC)c2)=C1N.C=CC/C=C(C)/N=C(/C=C(\C)C(=C)NC(CC=C)CCC/C(C)=C(\C)C=C)C(=C)C.CC.CC.CC.CC.CC
InChIInChI=1S/C28H42N2.C14H19N3.5C2H6.C2H4/c1-11-14-18-25(9)29-28(21(4)5)20-24(8)26(10)30-27(16-12-2)19-15-17-23(7)22(6)13-3;1-10-6-13(14(10)15)17-9-12-5-3-4-11(7-12)8-16-2;6*1-2/h11-13,18,20,27,30H,1-4,10,14-17,19H2,5-9H3;3-5,7,16-17H,1,6,8-9,15H2,2H3;5*1-2H3;1-2H2/b23-22+,24-20+,25-18+,29-28-;;;;;;;
InChIKeyKEFXIXCRYYNDOC-MXQZTRJWSA-N
XLogP15.73
TPSA74.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.39
LogP ≤ 515.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine?
The IUPAC name of ethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine (CID 143344869) is ethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine.
What is the SMILES notation for ethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine?
The canonical SMILES for ethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine is C=C.C=C1CC(NCc2cccc(CNC)c2)=C1N.C=CC/C=C(C)/N=C(/C=C(\C)C(=C)NC(CC=C)CCC/C(C)=C(\C)C=C)C(=C)C.CC.CC.CC.CC.CC.
What is the InChIKey of ethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine?
The InChIKey is KEFXIXCRYYNDOC-MXQZTRJWSA-N. The full InChI is InChI=1S/C28H42N2.C14H19N3.5C2H6.C2H4/c1-11-14-18-25(9)29-28(21(4)5)20-24(8)26(10)30-27(16-12-2)19-15-17-23(7)22(6)13-3;1-10-6-13(14(10)15)17-9-12-5-3-4-11(7-12)8-16-2;6*1-2/h11-13,18,20,27,30H,1-4,10,14-17,19H2,5-9H3;3-5,7,16-17H,1,6,8-9,15H2,2H3;5*1-2H3;1-2H2/b23-22+,24-20+,25-18+,29-28-;;;;;;;.
What are the key properties of ethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine?
ethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine has a molecular weight of 814.39 g/mol, XLogP of 15.73, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethene;(8E)-N-[(3E)-5-[(2E)-hexa-2,5-dien-2-yl]imino-3,6-dimethylhepta-1,3,6-trien-2-yl]-8,9-dimethylundeca-1,8,10-trien-4-amine;1-N-[[3-(methylaminomethyl)phenyl]methyl]-3-methylidenecyclobutene-1,2-diamine is sourced from PubChem (CID 143344869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).