(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine

C19H39N3O6 — CID 91415509

IUPAC(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine
SMILESCNC(COC)[C@@H](/C=C/CC(=O)O)OC.CNC(COC)[C@@H](/C=C/CN)OC
InChIInChI=1S/C10H19NO4.C9H20N2O2/c1-11-8(7-14-2)9(15-3)5-4-6-10(12)13;1-11-8(7-12-2)9(13-3)5-4-6-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,12,13);4-5,8-9,11H,6-7,10H2,1-3H3/b2*5-4+/t2*8?,9-/m11/s1
InChIKeyQKRHYCJWLDTTSB-TXRDTPQOSA-N
MW405.54 g/mol
LogP0.02
Rot. Bonds15

About (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine

(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine (PubChem CID 91415509) has the molecular formula C19H39N3O6 and a molecular weight of 405.54 g/mol. Its IUPAC name is (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine.

Molecular Properties

Compound Name(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine
PubChem CID91415509
Molecular FormulaC19H39N3O6
Molecular Weight405.54 g/mol
Exact Mass405.28
IUPAC Name(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine
SMILESCNC(COC)[C@@H](/C=C/CC(=O)O)OC.CNC(COC)[C@@H](/C=C/CN)OC
InChIInChI=1S/C10H19NO4.C9H20N2O2/c1-11-8(7-14-2)9(15-3)5-4-6-10(12)13;1-11-8(7-12-2)9(13-3)5-4-6-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,12,13);4-5,8-9,11H,6-7,10H2,1-3H3/b2*5-4+/t2*8?,9-/m11/s1
InChIKeyQKRHYCJWLDTTSB-TXRDTPQOSA-N
XLogP0.02
TPSA124.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 10933640
[(2S,3S,6S)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 11791340
[(2R,3S,6S)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 21592565
[(2R,3S,6R)-3-acetyloxy-6-ethyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 21592566
(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid
CID 58730192
2-(methylamino)acetic acid;(2R)-3-methyl-2-(methylamino)hex-4-enoic acid;(E)-pent-3-en-2-ol;[(E)-pent-3-en-2-yl] 2-(methylamino)acetate
CID 157557197
[(2R,3S,6S)-3-acetyloxy-6-prop-2-enyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 21592563
[(2R,3S,6R)-3-acetyloxy-6-prop-2-enyl-1,2,3,6-tetrahydropyridin-2-yl]methyl acetate
CID 21592564

Frequently Asked Questions

What is the IUPAC name of (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine?
The IUPAC name of (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine (CID 91415509) is (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine.
What is the SMILES notation for (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine?
The canonical SMILES for (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine is CNC(COC)[C@@H](/C=C/CC(=O)O)OC.CNC(COC)[C@@H](/C=C/CN)OC.
What is the InChIKey of (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine?
The InChIKey is QKRHYCJWLDTTSB-TXRDTPQOSA-N. The full InChI is InChI=1S/C10H19NO4.C9H20N2O2/c1-11-8(7-14-2)9(15-3)5-4-6-10(12)13;1-11-8(7-12-2)9(13-3)5-4-6-10/h4-5,8-9,11H,6-7H2,1-3H3,(H,12,13);4-5,8-9,11H,6-7,10H2,1-3H3/b2*5-4+/t2*8?,9-/m11/s1.
What are the key properties of (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine?
(E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine has a molecular weight of 405.54 g/mol, XLogP of 0.02, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5,7-dimethoxy-6-(methylamino)hept-3-enoic acid;(E,4R)-4,6-dimethoxy-5-N-methylhex-2-ene-1,5-diamine is sourced from PubChem (CID 91415509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).