(Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid

C19H38N4O2 — CID 162935390

IUPAC(Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid
SMILESCCCCCCCCCCC[C@@H](CNC)/C(=C/C(=O)O)CN=C(N)N
InChIInChI=1S/C19H38N4O2/c1-3-4-5-6-7-8-9-10-11-12-16(14-22-2)17(13-18(24)25)15-23-19(20)21/h13,16,22H,3-12,14-15H2,1-2H3,(H,24,25)(H4,20,21,23)/b17-13+/t16-/m0/s1
InChIKeyCRXIHEBHZSELIT-YKBBIGDRSA-N
MW354.54 g/mol
LogP3.03
Rot. Bonds16

About (Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid

(Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid (PubChem CID 162935390) has the molecular formula C19H38N4O2 and a molecular weight of 354.54 g/mol. Its IUPAC name is (Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid.

Molecular Properties

Compound Name(Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid
PubChem CID162935390
Molecular FormulaC19H38N4O2
Molecular Weight354.54 g/mol
Exact Mass354.30
IUPAC Name(Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid
SMILESCCCCCCCCCCC[C@@H](CNC)/C(=C/C(=O)O)CN=C(N)N
InChIInChI=1S/C19H38N4O2/c1-3-4-5-6-7-8-9-10-11-12-16(14-22-2)17(13-18(24)25)15-23-19(20)21/h13,16,22H,3-12,14-15H2,1-2H3,(H,24,25)(H4,20,21,23)/b17-13+/t16-/m0/s1
InChIKeyCRXIHEBHZSELIT-YKBBIGDRSA-N
XLogP3.03
TPSA113.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.54
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(diaminomethylideneamino)methyl]tridecanoic acid
CID 87851265
2-[(diaminomethylideneamino)methyl]nonadecanoic acid
CID 87851261
(Z)-2-pentacosan-13-ylbut-2-enedioic acid
CID 150863616
(E,4R,7R)-7-benzyl-3-[(diaminomethylideneamino)methyl]-4-(1H-pyrrol-2-ylamino)pentadec-2-enoic acid
CID 162794508
2-[4-(methylaminomethyl)-5-oxohexyl]guanidine
CID 89062827
7-cyclohexyl-3-[(diaminomethylideneamino)methyl]pentadec-2-enoic acid
CID 162833677
2-[(2R)-2-amino-4-hexyl-3-oxodecyl]guanidine
CID 170092776
2-hexyloctanamide
CID 87302701
2-octyldecanamide
CID 19104479
2-dodecylnonadecanamide
CID 175503182
2-(diaminomethylideneamino)-N-octylacetamide
CID 126489035
2-hexadecylicos-11-enamide
CID 173011844

Frequently Asked Questions

What is the IUPAC name of (Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid?
The IUPAC name of (Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid (CID 162935390) is (Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid.
What is the SMILES notation for (Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid?
The canonical SMILES for (Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid is CCCCCCCCCCC[C@@H](CNC)/C(=C/C(=O)O)CN=C(N)N.
What is the InChIKey of (Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid?
The InChIKey is CRXIHEBHZSELIT-YKBBIGDRSA-N. The full InChI is InChI=1S/C19H38N4O2/c1-3-4-5-6-7-8-9-10-11-12-16(14-22-2)17(13-18(24)25)15-23-19(20)21/h13,16,22H,3-12,14-15H2,1-2H3,(H,24,25)(H4,20,21,23)/b17-13+/t16-/m0/s1.
What are the key properties of (Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid?
(Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid has a molecular weight of 354.54 g/mol, XLogP of 3.03, 16 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4R)-3-[(diaminomethylideneamino)methyl]-4-(methylaminomethyl)pentadec-2-enoic acid is sourced from PubChem (CID 162935390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).