ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine

C18H33N3 — CID 145203944

IUPACethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine
SMILESC=C/C=C\C(=C/C)\N=C(/N)N/C(=C/C=C)CC.CC.CC
InChIInChI=1S/C14H21N3.2C2H6/c1-5-9-11-13(8-4)17-14(15)16-12(7-3)10-6-2;2*1-2/h5-6,8-11H,1-2,7H2,3-4H3,(H3,15,16,17);2*1-2H3/b11-9-,12-10+,13-8+;;
InChIKeyGVWSOWWHIBPRIE-NYBGGQDXSA-N
MW291.48 g/mol
LogP5.07
Rot. Bonds6

About ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine

ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine (PubChem CID 145203944) has the molecular formula C18H33N3 and a molecular weight of 291.48 g/mol. Its IUPAC name is ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine.

Molecular Properties

Compound Nameethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine
PubChem CID145203944
Molecular FormulaC18H33N3
Molecular Weight291.48 g/mol
Exact Mass291.27
IUPAC Nameethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine
SMILESC=C/C=C\C(=C/C)\N=C(/N)N/C(=C/C=C)CC.CC.CC
InChIInChI=1S/C14H21N3.2C2H6/c1-5-9-11-13(8-4)17-14(15)16-12(7-3)10-6-2;2*1-2/h5-6,8-11H,1-2,7H2,3-4H3,(H3,15,16,17);2*1-2H3/b11-9-,12-10+,13-8+;;
InChIKeyGVWSOWWHIBPRIE-NYBGGQDXSA-N
XLogP5.07
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

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Related Compounds

1-[(E)-hex-3-en-3-yl]-2-methylguanidine
CID 132238786
2-[(3E,5Z)-octa-1,3,5,7-tetraen-3-yl]-1-[(2E,4Z,6Z)-octa-2,4,6-trien-3-yl]guanidine
CID 134533572
2-ethyl-1-[(3E,5Z)-3-methylocta-3,5,7-trien-4-yl]guanidine
CID 142083489
N-[amino-(3-methylbut-1-en-2-ylamino)methylidene]-N'-[(3E)-hexa-1,3,5-trien-3-yl]ethanimidamide;butane;ethane
CID 142393969
1-Cyclohexa-1,5-dien-1-yl-2-methylguanidine
CID 143088471
ethane;N-[(3Z)-5-methylhexa-3,5-dien-3-yl]-N'-[(3E)-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-yl]ethanimidamide
CID 143995417
2-methyl-1-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]guanidine
CID 144190799
[Amino-(cyclohexa-1,5-dien-1-ylamino)methylidene]-methylazanium;ethane
CID 145594549
1-Cyclohepta-1,3,6-trien-1-yl-3-(diaminomethylidene)-2-methylguanidine
CID 145606983
2-methyl-1-[(E)-1-[[(3Z,5Z)-nona-1,3,5-trien-2-yl]amino]pent-1-enyl]guanidine
CID 156457132
1,2-Bis(4-ethenylcyclohepta-1,3,6-trien-1-yl)guanidine
CID 170085299
(5E)-4,4,8-trimethyl-1H-1,3-diazocin-2-amine
CID 173855750

Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine?
The IUPAC name of ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine (CID 145203944) is ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine.
What is the SMILES notation for ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine?
The canonical SMILES for ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine is C=C/C=C\C(=C/C)\N=C(/N)N/C(=C/C=C)CC.CC.CC.
What is the InChIKey of ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine?
The InChIKey is GVWSOWWHIBPRIE-NYBGGQDXSA-N. The full InChI is InChI=1S/C14H21N3.2C2H6/c1-5-9-11-13(8-4)17-14(15)16-12(7-3)10-6-2;2*1-2/h5-6,8-11H,1-2,7H2,3-4H3,(H3,15,16,17);2*1-2H3/b11-9-,12-10+,13-8+;;.
What are the key properties of ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine?
ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine has a molecular weight of 291.48 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]-1-[(3E)-hexa-3,5-dien-3-yl]guanidine is sourced from PubChem (CID 145203944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).