N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide

C69H143N7O8 — CID 158471887

IUPACN-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide
SMILESCCCCCCCCCCCCC(=O)NCCCCCCC(CNCCCCNCCCC)CNCCCCNCCCC.CCCCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H81N5O.C31H62N2O7/c1-4-7-10-11-12-13-14-15-16-20-27-38(44)43-34-21-18-17-19-26-37(35-41-32-24-22-30-39-28-8-5-2)36-42-33-25-23-31-40-29-9-6-3;1-2-3-4-5-6-7-8-11-14-17-20-23-32-27(36)22-19-16-13-10-9-12-15-18-21-24-33-31(40)30(39)29(38)28(37)26(35)25-34/h37,39-42H,4-36H2,1-3H3,(H,43,44);26,28-30,34-35,37-39H,2-25H2,1H3,(H,32,36)(H,33,40)/t;26-,28-,29-,30+/m.1/s1
InChIKeyHGLIKZCLCMQKBR-ZFRZYZFISA-N
MW1198.94 g/mol
LogP12.37
Rot. Bonds67

About N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide

N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide (PubChem CID 158471887) has the molecular formula C69H143N7O8 and a molecular weight of 1198.94 g/mol. Its IUPAC name is N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide.

Molecular Properties

Compound NameN-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide
PubChem CID158471887
Molecular FormulaC69H143N7O8
Molecular Weight1198.94 g/mol
Exact Mass1198.10
IUPAC NameN-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide
SMILESCCCCCCCCCCCCC(=O)NCCCCCCC(CNCCCCNCCCC)CNCCCCNCCCC.CCCCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C38H81N5O.C31H62N2O7/c1-4-7-10-11-12-13-14-15-16-20-27-38(44)43-34-21-18-17-19-26-37(35-41-32-24-22-30-39-28-8-5-2)36-42-33-25-23-31-40-29-9-6-3;1-2-3-4-5-6-7-8-11-14-17-20-23-32-27(36)22-19-16-13-10-9-12-15-18-21-24-33-31(40)30(39)29(38)28(37)26(35)25-34/h37,39-42H,4-36H2,1-3H3,(H,43,44);26,28-30,34-35,37-39H,2-25H2,1H3,(H,32,36)(H,33,40)/t;26-,28-,29-,30+/m.1/s1
InChIKeyHGLIKZCLCMQKBR-ZFRZYZFISA-N
XLogP12.37
TPSA236.57 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds67
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001198.94
LogP ≤ 512.37
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide with MolForge

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Related Compounds

N-[8-[4-(3-aminopropylamino)butylamino]-7-[[4-(3-aminopropylamino)butylamino]methyl]octyl]-18-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]octadecanamide;methane
CID 160890981
N-[2-[[(2R,3R,4R)-2,3,4,5-tetrahydroxypentanoyl]amino]ethyl]tetradecanamide
CID 57405062
N-[2-[[(2R,3R,4R)-2,3,4,5-tetrahydroxypentanoyl]amino]ethyl]decanamide
CID 57405064
N-[8-(4-aminobutylamino)-7-[(4-aminobutylamino)methyl]octyl]-24-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyhexanoyl]amino]tetracosanamide
CID 91502767
(2R,3S,4S)-2,3,4,5-tetrahydroxy-N-octylpentanamide
CID 175982166
(2R,3R,4R,5R,6S)-N-butyl-2,3,4,5,6,7-hexahydroxyheptanamide
CID 124819757
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]nonanamide
CID 141113307
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]undecanamide
CID 141113312
N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]heptanamide
CID 141113311
actinium;2-[24-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]-3-[24-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]tetracosanoylamino]propanoic acid
CID 59071653
N-[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl]dodecanamide
CID 101193409
7-hydroxy-N-octadecyloctadecanamide
CID 57160535

Frequently Asked Questions

What is the IUPAC name of N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide?
The IUPAC name of N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide (CID 158471887) is N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide.
What is the SMILES notation for N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide?
The canonical SMILES for N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide is CCCCCCCCCCCCC(=O)NCCCCCCC(CNCCCCNCCCC)CNCCCCNCCCC.CCCCCCCCCCCCCNC(=O)CCCCCCCCCCCNC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide?
The InChIKey is HGLIKZCLCMQKBR-ZFRZYZFISA-N. The full InChI is InChI=1S/C38H81N5O.C31H62N2O7/c1-4-7-10-11-12-13-14-15-16-20-27-38(44)43-34-21-18-17-19-26-37(35-41-32-24-22-30-39-28-8-5-2)36-42-33-25-23-31-40-29-9-6-3;1-2-3-4-5-6-7-8-11-14-17-20-23-32-27(36)22-19-16-13-10-9-12-15-18-21-24-33-31(40)30(39)29(38)28(37)26(35)25-34/h37,39-42H,4-36H2,1-3H3,(H,43,44);26,28-30,34-35,37-39H,2-25H2,1H3,(H,32,36)(H,33,40)/t;26-,28-,29-,30+/m.1/s1.
What are the key properties of N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide?
N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide has a molecular weight of 1198.94 g/mol, XLogP of 12.37, 67 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[4-(butylamino)butylamino]-7-[[4-(butylamino)butylamino]methyl]octyl]tridecanamide;12-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]-N-tridecyldodecanamide is sourced from PubChem (CID 158471887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).