(3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine

C22H38FN3 — CID 134187710

IUPAC(3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine
SMILESC=C(CC(C)(C)C)N[C@@H](CC)C(C)N/C(C)=C(F)/C=C(\C(=C)C)C(=C)N
InChIInChI=1S/C22H38FN3/c1-11-21(25-15(4)13-22(8,9)10)18(7)26-17(6)20(23)12-19(14(2)3)16(5)24/h12,18,21,25-26H,2,4-5,11,13,24H2,1,3,6-10H3/b19-12+,20-17-/t18?,21-/m0/s1
InChIKeyCTMUNKPMFHINKQ-OZLXXRSOSA-N
MW363.57 g/mol
LogP5.46
Rot. Bonds10

About (3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine

(3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine (PubChem CID 134187710) has the molecular formula C22H38FN3 and a molecular weight of 363.57 g/mol. Its IUPAC name is (3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine.

Molecular Properties

Compound Name(3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine
PubChem CID134187710
Molecular FormulaC22H38FN3
Molecular Weight363.57 g/mol
Exact Mass363.30
IUPAC Name(3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine
SMILESC=C(CC(C)(C)C)N[C@@H](CC)C(C)N/C(C)=C(F)/C=C(\C(=C)C)C(=C)N
InChIInChI=1S/C22H38FN3/c1-11-21(25-15(4)13-22(8,9)10)18(7)26-17(6)20(23)12-19(14(2)3)16(5)24/h12,18,21,25-26H,2,4-5,11,13,24H2,1,3,6-10H3/b19-12+,20-17-/t18?,21-/m0/s1
InChIKeyCTMUNKPMFHINKQ-OZLXXRSOSA-N
XLogP5.46
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.57
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine?
The IUPAC name of (3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine (CID 134187710) is (3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine.
What is the SMILES notation for (3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine?
The canonical SMILES for (3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine is C=C(CC(C)(C)C)N[C@@H](CC)C(C)N/C(C)=C(F)/C=C(\C(=C)C)C(=C)N.
What is the InChIKey of (3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine?
The InChIKey is CTMUNKPMFHINKQ-OZLXXRSOSA-N. The full InChI is InChI=1S/C22H38FN3/c1-11-21(25-15(4)13-22(8,9)10)18(7)26-17(6)20(23)12-19(14(2)3)16(5)24/h12,18,21,25-26H,2,4-5,11,13,24H2,1,3,6-10H3/b19-12+,20-17-/t18?,21-/m0/s1.
What are the key properties of (3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine?
(3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine has a molecular weight of 363.57 g/mol, XLogP of 5.46, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-N-[(3S)-3-(4,4-dimethylpent-1-en-2-ylamino)pentan-2-yl]-5-fluoro-3-prop-1-en-2-ylhepta-1,3,5-triene-2,6-diamine is sourced from PubChem (CID 134187710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).