(3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane

C31H50N4 — CID 142198854

IUPAC(3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane
SMILESC=C/C=C(N=C(C)C)/C(=C(N)\C(C=C)=C\C=C(\C)CC)N1C=CC(CNC(C)(C)C)=CC1C.CC
InChIInChI=1S/C29H44N4.C2H6/c1-11-14-26(32-21(4)5)28(27(30)25(13-3)16-15-22(6)12-2)33-18-17-24(19-23(33)7)20-31-29(8,9)10;1-2/h11,13-19,23,31H,1,3,12,20,30H2,2,4-10H3;1-2H3/b22-15-,25-16+,26-14-,28-27-;
InChIKeyRCGAJCOHKVJRFY-NREIEVHLSA-N
MW478.77 g/mol
LogP7.73
Rot. Bonds10

About (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane

(3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane (PubChem CID 142198854) has the molecular formula C31H50N4 and a molecular weight of 478.77 g/mol. Its IUPAC name is (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane.

Molecular Properties

Compound Name(3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane
PubChem CID142198854
Molecular FormulaC31H50N4
Molecular Weight478.77 g/mol
Exact Mass478.40
IUPAC Name(3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane
SMILESC=C/C=C(N=C(C)C)/C(=C(N)\C(C=C)=C\C=C(\C)CC)N1C=CC(CNC(C)(C)C)=CC1C.CC
InChIInChI=1S/C29H44N4.C2H6/c1-11-14-26(32-21(4)5)28(27(30)25(13-3)16-15-22(6)12-2)33-18-17-24(19-23(33)7)20-31-29(8,9)10;1-2/h11,13-19,23,31H,1,3,12,20,30H2,2,4-10H3;1-2H3/b22-15-,25-16+,26-14-,28-27-;
InChIKeyRCGAJCOHKVJRFY-NREIEVHLSA-N
XLogP7.73
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.77
LogP ≤ 57.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane with MolForge

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Related Compounds

(2E,4E)-N-[[(4Z)-4-butylidene-5-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-7-methyl-4-piperazin-1-ylnona-2,4,6-trien-3-amine
CID 168937126
3-fluoro-2-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]-1,2-dihydropyridin-5-amine
CID 176691486
(2E,4E,6E)-N-[[(4E)-4-butylidene-6-fluoro-3-[(Z)-prop-1-enyl]iminocyclohexa-1,5-dien-1-yl]methyl]-5,7-dimethyl-4-piperazin-1-ylnona-2,4,6-trien-3-amine
CID 176691520
(2E,4Z,6E)-5-fluoro-7-methyl-4-piperazin-1-yl-N-[[(4E)-3-[(Z)-prop-1-enyl]imino-4-propylidenecyclohexa-1,5-dien-1-yl]methyl]nona-2,4,6-trien-3-amine
CID 176691534
(Z)-1-(2-methyl-1,2-dihydropyridin-6-yl)-2-(2-methyl-1H-pyridin-2-yl)-2-(prop-2-enylideneamino)ethenamine
CID 67679251
[6-amino-3-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]diazenyl]-4-methylcyclohexa-2,4-dien-1-yl]-(3-amino-4-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)-[(3E,5Z)-hepta-1,3,5-trien-3-yl]azanium
CID 88934169
3-[6-[(E)-4-iminopent-2-en-2-yl]-2H-pyridin-1-yl]-2-methylhex-4-en-2-amine
CID 138615822
ethane;(6-ethyl-1,2-dihydropyridin-2-yl)methanamine;methanamine;N-methyl-N-propylpropan-1-amine
CID 141818823
1-(1,3-dimethyl-2H-pyridin-2-yl)-N-methylmethanamine;ethane;N-(4-methylhexa-3,5-dien-2-yl)ethanimine
CID 142954218
(6E)-3-ethenyl-7-methyl-8-methylidene-N-[1-(1-methyl-2-methylidene-6-prop-1-en-2-ylpyrimidin-4-yl)ethenyl]deca-3,6-dien-2-amine;prop-1-en-2-amine
CID 143345421
[(E)-3-[3-methyl-1-[2-(methylamino)ethyl]-2,9-dihydrocyclohepta[b]pyrazin-6-yl]prop-2-enyl]cyanamide
CID 143424368
ethane;(1Z,4E)-3-methylidene-4-N-[2-[methyl-[2-[[(3E)-penta-1,3-dien-3-yl]amino]ethyl]amino]ethyl]hexa-1,4-diene-1,4-diamine
CID 145200192

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane?
The IUPAC name of (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane (CID 142198854) is (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane.
What is the SMILES notation for (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane?
The canonical SMILES for (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane is C=C/C=C(N=C(C)C)/C(=C(N)\C(C=C)=C\C=C(\C)CC)N1C=CC(CNC(C)(C)C)=CC1C.CC.
What is the InChIKey of (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane?
The InChIKey is RCGAJCOHKVJRFY-NREIEVHLSA-N. The full InChI is InChI=1S/C29H44N4.C2H6/c1-11-14-26(32-21(4)5)28(27(30)25(13-3)16-15-22(6)12-2)33-18-17-24(19-23(33)7)20-31-29(8,9)10;1-2/h11,13-19,23,31H,1,3,12,20,30H2,2,4-10H3;1-2H3/b22-15-,25-16+,26-14-,28-27-;.
What are the key properties of (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane?
(3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane has a molecular weight of 478.77 g/mol, XLogP of 7.73, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,7E,9Z)-5-[4-[(tert-butylamino)methyl]-2-methyl-2H-pyridin-1-yl]-7-ethenyl-10-methyl-4-(propan-2-ylideneamino)dodeca-1,3,5,7,9-pentaen-6-amine;ethane is sourced from PubChem (CID 142198854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).