1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine

C36H70F2N6 — CID 145195948

IUPAC1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine
SMILESC=C(N)CN(CC)C(C)C.CC.CC.CCCC(CC)CN1CCC(C)=C(/C=C\C/N=C(\N)NC(/C(C)=C/CF)=C(\C)F)C1
InChIInChI=1S/C24H40F2N4.C8H18N2.2C2H6/c1-6-9-21(7-2)16-30-15-12-18(3)22(17-30)10-8-14-28-24(27)29-23(20(5)26)19(4)11-13-25;1-5-10(7(2)3)6-8(4)9;2*1-2/h8,10-11,21H,6-7,9,12-17H2,1-5H3,(H3,27,28,29);7H,4-6,9H2,1-3H3;2*1-2H3/b10-8-,19-11+,23-20+;;;
InChIKeyBKVVNGYZKVTSBM-HXEYCUNQSA-N
MW624.99 g/mol
LogP8.65
Rot. Bonds15

About 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine

1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine (PubChem CID 145195948) has the molecular formula C36H70F2N6 and a molecular weight of 624.99 g/mol. Its IUPAC name is 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Name1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine
PubChem CID145195948
Molecular FormulaC36H70F2N6
Molecular Weight624.99 g/mol
Exact Mass624.56
IUPAC Name1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine
SMILESC=C(N)CN(CC)C(C)C.CC.CC.CCCC(CC)CN1CCC(C)=C(/C=C\C/N=C(\N)NC(/C(C)=C/CF)=C(\C)F)C1
InChIInChI=1S/C24H40F2N4.C8H18N2.2C2H6/c1-6-9-21(7-2)16-30-15-12-18(3)22(17-30)10-8-14-28-24(27)29-23(20(5)26)19(4)11-13-25;1-5-10(7(2)3)6-8(4)9;2*1-2/h8,10-11,21H,6-7,9,12-17H2,1-5H3,(H3,27,28,29);7H,4-6,9H2,1-3H3;2*1-2H3/b10-8-,19-11+,23-20+;;;
InChIKeyBKVVNGYZKVTSBM-HXEYCUNQSA-N
XLogP8.65
TPSA82.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.99
LogP ≤ 58.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine with MolForge

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Related Compounds

1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine
CID 145195949
N'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride
CID 126518376
ethane;(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine
CID 143334432
(3Z)-N-ethenyl-4-[(4-ethenyl-3-ethylcyclohexa-2,4-dien-1-yl)methyl]-7-methyl-3-propan-2-yl-8-[(4Z)-7-prop-1-en-2-yl-1,3,6,9-tetrazacyclotrideca-1,4-dien-5-yl]octa-3,5-dien-1-amine
CID 143334433

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine?
The IUPAC name of 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine (CID 145195948) is 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine.
What is the SMILES notation for 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine?
The canonical SMILES for 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine is C=C(N)CN(CC)C(C)C.CC.CC.CCCC(CC)CN1CCC(C)=C(/C=C\C/N=C(\N)NC(/C(C)=C/CF)=C(\C)F)C1.
What is the InChIKey of 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine?
The InChIKey is BKVVNGYZKVTSBM-HXEYCUNQSA-N. The full InChI is InChI=1S/C24H40F2N4.C8H18N2.2C2H6/c1-6-9-21(7-2)16-30-15-12-18(3)22(17-30)10-8-14-28-24(27)29-23(20(5)26)19(4)11-13-25;1-5-10(7(2)3)6-8(4)9;2*1-2/h8,10-11,21H,6-7,9,12-17H2,1-5H3,(H3,27,28,29);7H,4-6,9H2,1-3H3;2*1-2H3/b10-8-,19-11+,23-20+;;;.
What are the key properties of 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine?
1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine has a molecular weight of 624.99 g/mol, XLogP of 8.65, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4E)-2,6-difluoro-4-methylhexa-2,4-dien-3-yl]-2-[(Z)-3-[1-(2-ethylpentyl)-4-methyl-3,6-dihydro-2H-pyridin-5-yl]prop-2-enyl]guanidine;ethane;1-N-ethyl-1-N-propan-2-ylprop-2-ene-1,2-diamine is sourced from PubChem (CID 145195948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).