butan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate

C33H69FN2O — CID 143604594

IUPACbutan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate
SMILESC.C.C.C/C=C\C(C)=C(\C=C/C)CN.CC.CC1=CC=C(F)C1.CCC1CCCCC1.O.[H]/N=C/CCC
InChIInChI=1S/C10H17N.C8H16.C6H7F.C4H9N.C2H6.3CH4.H2O/c1-4-6-9(3)10(8-11)7-5-2;1-2-8-6-4-3-5-7-8;1-5-2-3-6(7)4-5;1-2-3-4-5;1-2;;;;/h4-7H,8,11H2,1-3H3;8H,2-7H2,1H3;2-3H,4H2,1H3;4-5H,2-3H2,1H3;1-2H3;3*1H4;1H2/b6-4-,7-5-,10-9-;;;5-4+;;;;;
InChIKeyBTQXZSFCUIRJPM-VEZLNMAGSA-N
MW528.93 g/mol
LogP11.13
Rot. Bonds6

About butan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate

butan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate (PubChem CID 143604594) has the molecular formula C33H69FN2O and a molecular weight of 528.93 g/mol. Its IUPAC name is butan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate.

Molecular Properties

Compound Namebutan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate
PubChem CID143604594
Molecular FormulaC33H69FN2O
Molecular Weight528.93 g/mol
Exact Mass528.54
IUPAC Namebutan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate
SMILESC.C.C.C/C=C\C(C)=C(\C=C/C)CN.CC.CC1=CC=C(F)C1.CCC1CCCCC1.O.[H]/N=C/CCC
InChIInChI=1S/C10H17N.C8H16.C6H7F.C4H9N.C2H6.3CH4.H2O/c1-4-6-9(3)10(8-11)7-5-2;1-2-8-6-4-3-5-7-8;1-5-2-3-6(7)4-5;1-2-3-4-5;1-2;;;;/h4-7H,8,11H2,1-3H3;8H,2-7H2,1H3;2-3H,4H2,1H3;4-5H,2-3H2,1H3;1-2H3;3*1H4;1H2/b6-4-,7-5-,10-9-;;;5-4+;;;;;
InChIKeyBTQXZSFCUIRJPM-VEZLNMAGSA-N
XLogP11.13
TPSA81.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.93
LogP ≤ 511.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate with MolForge

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Related Compounds

ethylcyclopentane;methanimidamide
CID 144721337
ethylcyclohexane;methane;N-[(E)-2-methylpent-1-enyl]ethanimine
CID 142002778
4-cyclohexylbutyl 4-iminobutanoate
CID 144709601
ethylcyclooctane;fluoromethane
CID 174962953
ethylcyclopentane;methane
CID 143390575
cyclobutane;cycloheptane;cyclooctane;cyclopentane;ethylcyclohexane
CID 159227929
ethane;bis(ethylcyclopentane)
CID 158911237
acetylene;(Z)-2-(aminomethyl)-3-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]but-2-enenitrile;ethylcyclohexane
CID 144776898
ethylcyclopentane;methanamine
CID 142068671
ethylcyclohexane;phenol
CID 174842147
[(E)-2-methylpent-2-enyl]cyclohexane
CID 143898911
ethylcyclopentane;prop-1-ene
CID 142059151

Frequently Asked Questions

What is the IUPAC name of butan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate?
The IUPAC name of butan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate (CID 143604594) is butan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate.
What is the SMILES notation for butan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate?
The canonical SMILES for butan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate is C.C.C.C/C=C\C(C)=C(\C=C/C)CN.CC.CC1=CC=C(F)C1.CCC1CCCCC1.O.[H]/N=C/CCC.
What is the InChIKey of butan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate?
The InChIKey is BTQXZSFCUIRJPM-VEZLNMAGSA-N. The full InChI is InChI=1S/C10H17N.C8H16.C6H7F.C4H9N.C2H6.3CH4.H2O/c1-4-6-9(3)10(8-11)7-5-2;1-2-8-6-4-3-5-7-8;1-5-2-3-6(7)4-5;1-2-3-4-5;1-2;;;;/h4-7H,8,11H2,1-3H3;8H,2-7H2,1H3;2-3H,4H2,1H3;4-5H,2-3H2,1H3;1-2H3;3*1H4;1H2/b6-4-,7-5-,10-9-;;;5-4+;;;;;.
What are the key properties of butan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate?
butan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate has a molecular weight of 528.93 g/mol, XLogP of 11.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-1-imine;ethane;ethylcyclohexane;1-fluoro-4-methylcyclopenta-1,3-diene;methane;(2Z,4Z)-3-methyl-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-amine;hydrate is sourced from PubChem (CID 143604594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).