N-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine

C15H22N7S+ — CID 2036094

IUPACN-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine
SMILESCC[C@@H](C)Nc1nc2nnnn2c2sc3c(c12)CC[NH+](CC)C3
InChIInChI=1S/C15H21N7S/c1-4-9(3)16-13-12-10-6-7-21(5-2)8-11(10)23-14(12)22-15(17-13)18-19-20-22/h9H,4-8H2,1-3H3,(H,16,17,18,20)/p+1/t9-/m1/s1
InChIKeyFMGWTCYHSUZXST-SECBINFHSA-O
MW332.46 g/mol
LogP0.91
Rot. Bonds4

About N-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine

N-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine (PubChem CID 2036094) has the molecular formula C15H22N7S+ and a molecular weight of 332.46 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine
PubChem CID2036094
Molecular FormulaC15H22N7S+
Molecular Weight332.46 g/mol
Exact Mass332.17
IUPAC NameN-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine
SMILESCC[C@@H](C)Nc1nc2nnnn2c2sc3c(c12)CC[NH+](CC)C3
InChIInChI=1S/C15H21N7S/c1-4-9(3)16-13-12-10-6-7-21(5-2)8-11(10)23-14(12)22-15(17-13)18-19-20-22/h9H,4-8H2,1-3H3,(H,16,17,18,20)/p+1/t9-/m1/s1
InChIKeyFMGWTCYHSUZXST-SECBINFHSA-O
XLogP0.91
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine with MolForge

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Related Compounds

8-(4-methylpiperidin-1-yl)-13-propyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaene
CID 2030077
13-benzyl-7-phenyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 7380812
11-ethyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7)-diene-3,5-dithione
CID 4743396
5-[[(2S)-butan-2-yl]amino]-4-(3-chlorophenyl)-11-methyl-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 2025793
5-bromo-N-butan-2-yl-1,3,4-thiadiazol-2-amine
CID 64623041
ethyl 6-ethyl-2-(naphthalene-2-carbonylamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7135898
ethyl 6-ethyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7163835
4-methyl-13-propyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7641975
13-benzyl-7-methyl-4-phenyl-10-thia-3,5,6,8-tetraza-13-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 7642571
N-[(2S)-1-methoxypropan-2-yl]-10-(morpholin-4-ylmethyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9311367
N-butan-2-yl-5-(2-ethyl-4-propyl-1,3-thiazol-5-yl)-1,3,4-thiadiazol-2-amine
CID 82431304
ethyl 6-ethyl-2-[(4-ethylsulfanylbenzoyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 7579246

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine?
The IUPAC name of N-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine (CID 2036094) is N-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine.
What is the SMILES notation for N-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine?
The canonical SMILES for N-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine is CC[C@@H](C)Nc1nc2nnnn2c2sc3c(c12)CC[NH+](CC)C3.
What is the InChIKey of N-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine?
The InChIKey is FMGWTCYHSUZXST-SECBINFHSA-O. The full InChI is InChI=1S/C15H21N7S/c1-4-9(3)16-13-12-10-6-7-21(5-2)8-11(10)23-14(12)22-15(17-13)18-19-20-22/h9H,4-8H2,1-3H3,(H,16,17,18,20)/p+1/t9-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine?
N-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine has a molecular weight of 332.46 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-13-ethyl-16-thia-2,3,4,5,7-pentaza-13-azoniatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10(15)-pentaen-8-amine is sourced from PubChem (CID 2036094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).