ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C29H49N4OP — CID 144547036

IUPACethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESC=C/C(N)=C\C=C/C.CC.CC.[H]/N=C/C(=C\PCCNC)c1ccc2c(c1)CC[C@H](C)N2C(C)=O
InChIInChI=1S/C18H26N3OP.C7H11N.2C2H6/c1-13-4-5-16-10-15(6-7-18(16)21(13)14(2)22)17(11-19)12-23-9-8-20-3;1-3-5-6-7(8)4-2;2*1-2/h6-7,10-13,19-20,23H,4-5,8-9H2,1-3H3;3-6H,2,8H2,1H3;2*1-2H3/b17-12+,19-11+;5-3-,7-6+;;/t13-;;;/m0.../s1
InChIKeyBWVNNFNCEQHANG-UJIVBCKPSA-N
MW500.71 g/mol
LogP6.91
Rot. Bonds8

About ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 144547036) has the molecular formula C29H49N4OP and a molecular weight of 500.71 g/mol. Its IUPAC name is ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Nameethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID144547036
Molecular FormulaC29H49N4OP
Molecular Weight500.71 g/mol
Exact Mass500.36
IUPAC Nameethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESC=C/C(N)=C\C=C/C.CC.CC.[H]/N=C/C(=C\PCCNC)c1ccc2c(c1)CC[C@H](C)N2C(C)=O
InChIInChI=1S/C18H26N3OP.C7H11N.2C2H6/c1-13-4-5-16-10-15(6-7-18(16)21(13)14(2)22)17(11-19)12-23-9-8-20-3;1-3-5-6-7(8)4-2;2*1-2/h6-7,10-13,19-20,23H,4-5,8-9H2,1-3H3;3-6H,2,8H2,1H3;2*1-2H3/b17-12+,19-11+;5-3-,7-6+;;/t13-;;;/m0.../s1
InChIKeyBWVNNFNCEQHANG-UJIVBCKPSA-N
XLogP6.91
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 56.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 144547036) is ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is C=C/C(N)=C\C=C/C.CC.CC.[H]/N=C/C(=C\PCCNC)c1ccc2c(c1)CC[C@H](C)N2C(C)=O.
What is the InChIKey of ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is BWVNNFNCEQHANG-UJIVBCKPSA-N. The full InChI is InChI=1S/C18H26N3OP.C7H11N.2C2H6/c1-13-4-5-16-10-15(6-7-18(16)21(13)14(2)22)17(11-19)12-23-9-8-20-3;1-3-5-6-7(8)4-2;2*1-2/h6-7,10-13,19-20,23H,4-5,8-9H2,1-3H3;3-6H,2,8H2,1H3;2*1-2H3/b17-12+,19-11+;5-3-,7-6+;;/t13-;;;/m0.../s1.
What are the key properties of ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 500.71 g/mol, XLogP of 6.91, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-hepta-1,3,5-trien-3-amine;1-[(2S)-6-[(Z)-3-imino-1-[2-(methylamino)ethylphosphanyl]prop-1-en-2-yl]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 144547036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).