(4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine

C23H43FN2 — CID 170227261

IUPAC(4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine
SMILESC=C(CCCC)N[C@@H](CC(=C)N(CCCC)[C@@H](C)CC)/C(CC)=C(\C)F
InChIInChI=1S/C23H43FN2/c1-9-13-15-18(5)25-23(22(12-4)21(8)24)17-20(7)26(16-14-10-2)19(6)11-3/h19,23,25H,5,7,9-17H2,1-4,6,8H3/b22-21+/t19-,23-/m0/s1
InChIKeyQPQSPZZZAWETIF-DCEREWOJSA-N
MW366.61 g/mol
LogP7.11
Rot. Bonds15

About (4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine

(4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine (PubChem CID 170227261) has the molecular formula C23H43FN2 and a molecular weight of 366.61 g/mol. Its IUPAC name is (4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine.

Molecular Properties

Compound Name(4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine
PubChem CID170227261
Molecular FormulaC23H43FN2
Molecular Weight366.61 g/mol
Exact Mass366.34
IUPAC Name(4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine
SMILESC=C(CCCC)N[C@@H](CC(=C)N(CCCC)[C@@H](C)CC)/C(CC)=C(\C)F
InChIInChI=1S/C23H43FN2/c1-9-13-15-18(5)25-23(22(12-4)21(8)24)17-20(7)26(16-14-10-2)19(6)11-3/h19,23,25H,5,7,9-17H2,1-4,6,8H3/b22-21+/t19-,23-/m0/s1
InChIKeyQPQSPZZZAWETIF-DCEREWOJSA-N
XLogP7.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.61
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine?
The IUPAC name of (4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine (CID 170227261) is (4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine.
What is the SMILES notation for (4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine?
The canonical SMILES for (4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine is C=C(CCCC)N[C@@H](CC(=C)N(CCCC)[C@@H](C)CC)/C(CC)=C(\C)F.
What is the InChIKey of (4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine?
The InChIKey is QPQSPZZZAWETIF-DCEREWOJSA-N. The full InChI is InChI=1S/C23H43FN2/c1-9-13-15-18(5)25-23(22(12-4)21(8)24)17-20(7)26(16-14-10-2)19(6)11-3/h19,23,25H,5,7,9-17H2,1-4,6,8H3/b22-21+/t19-,23-/m0/s1.
What are the key properties of (4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine?
(4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine has a molecular weight of 366.61 g/mol, XLogP of 7.11, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E)-2-N-[(2S)-butan-2-yl]-2-N-butyl-5-ethyl-6-fluoro-4-N-hex-1-en-2-ylhepta-1,5-diene-2,4-diamine is sourced from PubChem (CID 170227261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).