butane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline

C40H64N2O — CID 143610951

IUPACbutane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline
SMILESC/C=C\C(\C=C\C(\C=C/CNCCCC)=C\C)=C/C(=C/C=C/c1ccc(N(CCCC)CCCC)cc1)OC.CCCC
InChIInChI=1S/C36H54N2O.C4H10/c1-7-12-27-37-28-16-19-32(11-5)21-22-34(17-10-4)31-36(39-6)20-15-18-33-23-25-35(26-24-33)38(29-13-8-2)30-14-9-3;1-3-4-2/h10-11,15-26,31,37H,7-9,12-14,27-30H2,1-6H3;3-4H2,1-2H3/b17-10-,18-15+,19-16-,22-21+,32-11+,34-31+,36-20-;
InChIKeyNNUWSMDFFGJUMM-YCDISEIWSA-N
MW588.97 g/mol
LogP11.39
Rot. Bonds21

About butane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline

butane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline (PubChem CID 143610951) has the molecular formula C40H64N2O and a molecular weight of 588.97 g/mol. Its IUPAC name is butane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline.

Molecular Properties

Compound Namebutane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline
PubChem CID143610951
Molecular FormulaC40H64N2O
Molecular Weight588.97 g/mol
Exact Mass588.50
IUPAC Namebutane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline
SMILESC/C=C\C(\C=C\C(\C=C/CNCCCC)=C\C)=C/C(=C/C=C/c1ccc(N(CCCC)CCCC)cc1)OC.CCCC
InChIInChI=1S/C36H54N2O.C4H10/c1-7-12-27-37-28-16-19-32(11-5)21-22-34(17-10-4)31-36(39-6)20-15-18-33-23-25-35(26-24-33)38(29-13-8-2)30-14-9-3;1-3-4-2/h10-11,15-26,31,37H,7-9,12-14,27-30H2,1-6H3;3-4H2,1-2H3/b17-10-,18-15+,19-16-,22-21+,32-11+,34-31+,36-20-;
InChIKeyNNUWSMDFFGJUMM-YCDISEIWSA-N
XLogP11.39
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.97
LogP ≤ 511.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze butane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline?
The IUPAC name of butane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline (CID 143610951) is butane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline.
What is the SMILES notation for butane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline?
The canonical SMILES for butane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline is C/C=C\C(\C=C\C(\C=C/CNCCCC)=C\C)=C/C(=C/C=C/c1ccc(N(CCCC)CCCC)cc1)OC.CCCC.
What is the InChIKey of butane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline?
The InChIKey is NNUWSMDFFGJUMM-YCDISEIWSA-N. The full InChI is InChI=1S/C36H54N2O.C4H10/c1-7-12-27-37-28-16-19-32(11-5)21-22-34(17-10-4)31-36(39-6)20-15-18-33-23-25-35(26-24-33)38(29-13-8-2)30-14-9-3;1-3-4-2/h10-11,15-26,31,37H,7-9,12-14,27-30H2,1-6H3;3-4H2,1-2H3/b17-10-,18-15+,19-16-,22-21+,32-11+,34-31+,36-20-;.
What are the key properties of butane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline?
butane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline has a molecular weight of 588.97 g/mol, XLogP of 11.39, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;N,N-dibutyl-4-[(1E,3Z,5E,7E,9Z,10Z)-12-(butylamino)-9-ethylidene-4-methoxy-6-[(Z)-prop-1-enyl]dodeca-1,3,5,7,10-pentaenyl]aniline is sourced from PubChem (CID 143610951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).