(6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide

C43H87N7O2 — CID 137459701

IUPAC(6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)C(N)C(=O)C[C@H](N)CCN=C(N)N
InChIInChI=1S/C43H87N7O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36-50(35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)42(52)41(46)40(45)39(51)37-38(44)33-34-49-43(47)48/h17,19,38,40-41H,3-16,18,20-37,44-46H2,1-2H3,(H4,47,48,49)/b19-17-/t38-,40?,41?/m1/s1
InChIKeyLZCKZXHIXHRVFN-DPBKSSLGSA-N
MW734.22 g/mol
LogP8.94
Rot. Bonds39

About (6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide

(6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide (PubChem CID 137459701) has the molecular formula C43H87N7O2 and a molecular weight of 734.22 g/mol. Its IUPAC name is (6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide.

Molecular Properties

Compound Name(6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
PubChem CID137459701
Molecular FormulaC43H87N7O2
Molecular Weight734.22 g/mol
Exact Mass733.69
IUPAC Name(6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)C(N)C(=O)C[C@H](N)CCN=C(N)N
InChIInChI=1S/C43H87N7O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36-50(35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)42(52)41(46)40(45)39(51)37-38(44)33-34-49-43(47)48/h17,19,38,40-41H,3-16,18,20-37,44-46H2,1-2H3,(H4,47,48,49)/b19-17-/t38-,40?,41?/m1/s1
InChIKeyLZCKZXHIXHRVFN-DPBKSSLGSA-N
XLogP8.94
TPSA179.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.22
LogP ≤ 58.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide with MolForge

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Related Compounds

(2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
CID 156756243
2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride
CID 173007460
2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride
CID 160538070
N-[(Z)-octadec-9-enyl]-N-[(5R)-2,3,5-triamino-8-(diaminomethylideneamino)-4-oxooctanoyl]hexadecanamide
CID 175079746
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
CID 23599721
(4R)-2,4-diamino-2-(aminomethyl)-7-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-3-oxoheptanamide;trihydrochloride
CID 142476224
octyl (E)-3-(dioctylcarbamoyl)tritetracont-23-enoate
CID 101280053
N'-[3-[4-[3-(diaminomethylideneamino)propyl-[(Z)-octadec-9-enyl]amino]butyl-octadec-9-enylamino]propyl]ethanimidamide
CID 58785251
(2S)-4-(diaminomethylideneamino)-2-[[(Z)-docos-11-enoyl]amino]butanoic acid
CID 171116614
(Z)-3-aminoicos-11-enethioamide
CID 174793304
2-amino-N-[2-amino-3-[dodecyl(hexadecyl)amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 87104546

Frequently Asked Questions

What is the IUPAC name of (6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide?
The IUPAC name of (6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide (CID 137459701) is (6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide.
What is the SMILES notation for (6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide?
The canonical SMILES for (6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCCCCCCCCCC)C(=O)C(N)C(N)C(=O)C[C@H](N)CCN=C(N)N.
What is the InChIKey of (6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide?
The InChIKey is LZCKZXHIXHRVFN-DPBKSSLGSA-N. The full InChI is InChI=1S/C43H87N7O2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-36-50(35-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)42(52)41(46)40(45)39(51)37-38(44)33-34-49-43(47)48/h17,19,38,40-41H,3-16,18,20-37,44-46H2,1-2H3,(H4,47,48,49)/b19-17-/t38-,40?,41?/m1/s1.
What are the key properties of (6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide?
(6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide has a molecular weight of 734.22 g/mol, XLogP of 8.94, 39 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2,3,6-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide is sourced from PubChem (CID 137459701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).