(3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine

C23H37FN4 — CID 130390370

IUPAC(3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine
SMILESC=C/N=C(\C)C1=C/C(=C\CCC)N(C(C)/C(N)=C/C(C)=C(\N)CC(C)CF)C1
InChIInChI=1S/C23H37FN4/c1-7-9-10-21-13-20(18(5)27-8-2)15-28(21)19(6)23(26)12-17(4)22(25)11-16(3)14-24/h8,10,12-13,16,19H,2,7,9,11,14-15,25-26H2,1,3-6H3/b21-10+,22-17-,23-12-,27-18+
InChIKeyMVUQHRCDVRZSMP-CWKLNYECSA-N
MW388.58 g/mol
LogP4.98
Rot. Bonds10

About (3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine

(3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine (PubChem CID 130390370) has the molecular formula C23H37FN4 and a molecular weight of 388.58 g/mol. Its IUPAC name is (3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine.

Molecular Properties

Compound Name(3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine
PubChem CID130390370
Molecular FormulaC23H37FN4
Molecular Weight388.58 g/mol
Exact Mass388.30
IUPAC Name(3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine
SMILESC=C/N=C(\C)C1=C/C(=C\CCC)N(C(C)/C(N)=C/C(C)=C(\N)CC(C)CF)C1
InChIInChI=1S/C23H37FN4/c1-7-9-10-21-13-20(18(5)27-8-2)15-28(21)19(6)23(26)12-17(4)22(25)11-16(3)14-24/h8,10,12-13,16,19H,2,7,9,11,14-15,25-26H2,1,3-6H3/b21-10+,22-17-,23-12-,27-18+
InChIKeyMVUQHRCDVRZSMP-CWKLNYECSA-N
XLogP4.98
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.98
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'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine?
The IUPAC name of (3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine (CID 130390370) is (3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine.
What is the SMILES notation for (3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine?
The canonical SMILES for (3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine is C=C/N=C(\C)C1=C/C(=C\CCC)N(C(C)/C(N)=C/C(C)=C(\N)CC(C)CF)C1.
What is the InChIKey of (3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine?
The InChIKey is MVUQHRCDVRZSMP-CWKLNYECSA-N. The full InChI is InChI=1S/C23H37FN4/c1-7-9-10-21-13-20(18(5)27-8-2)15-28(21)19(6)23(26)12-17(4)22(25)11-16(3)14-24/h8,10,12-13,16,19H,2,7,9,11,14-15,25-26H2,1,3-6H3/b21-10+,22-17-,23-12-,27-18+.
What are the key properties of (3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine?
(3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine has a molecular weight of 388.58 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-2-[(5E)-5-butylidene-3-(N-ethenyl-C-methylcarbonimidoyl)-2H-pyrrol-1-yl]-9-fluoro-5,8-dimethylnona-3,5-diene-3,6-diamine is sourced from PubChem (CID 130390370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).