N-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine

C28H30NPS — CID 143088737

IUPACN-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine
SMILESCCNCCCCP1(=S)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1
InChIInChI=1S/C28H30NPS/c1-2-29-17-7-8-18-30(31)19-23-15-13-21-9-3-5-11-25(21)27(23)28-24(20-30)16-14-22-10-4-6-12-26(22)28/h3-6,9-16,29H,2,7-8,17-20H2,1H3
InChIKeyOKWVXZVLXIALEJ-UHFFFAOYSA-N
MW443.60 g/mol
LogP7.54
Rot. Bonds6

About N-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine

N-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine (PubChem CID 143088737) has the molecular formula C28H30NPS and a molecular weight of 443.60 g/mol. Its IUPAC name is N-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine
PubChem CID143088737
Molecular FormulaC28H30NPS
Molecular Weight443.60 g/mol
Exact Mass443.18
IUPAC NameN-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine
SMILESCCNCCCCP1(=S)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1
InChIInChI=1S/C28H30NPS/c1-2-29-17-7-8-18-30(31)19-23-15-13-21-9-3-5-11-25(21)27(23)28-24(20-30)16-14-22-10-4-6-12-26(22)28/h3-6,9-16,29H,2,7-8,17-20H2,1H3
InChIKeyOKWVXZVLXIALEJ-UHFFFAOYSA-N
XLogP7.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.60
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-methyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 21052126
N'-[3-(anthracen-9-ylmethylamino)propyl]-N-ethylbutane-1,4-diamine
CID 44561364
pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene
CID 2801713
heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1(18),2(15),3(12),4,6,8,10,16,21(30),22,24,26,28-tridecaene
CID 11954527
13-methyl-13-silapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 100921438
13-butyl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 16723613
[(12R)-13-tert-butyl-13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-12-yl]-bis(2-methylphenyl)phosphane
CID 135069708
N-ethyl-5-(4-methylnaphthalen-1-yl)pentan-1-amine
CID 65305418
2-methyl-1-(2-methylnaphthalen-1-yl)naphthalene;sulfane
CID 155977678
N,N-diethyl-13-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-amine
CID 11280547
N'-[(2-ethoxynaphthalen-1-yl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215613
2-methyl-1-(2-methylphenyl)naphthalene
CID 14204979

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine?
The IUPAC name of N-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine (CID 143088737) is N-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine.
What is the SMILES notation for N-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine?
The canonical SMILES for N-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine is CCNCCCCP1(=S)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1.
What is the InChIKey of N-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine?
The InChIKey is OKWVXZVLXIALEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30NPS/c1-2-29-17-7-8-18-30(31)19-23-15-13-21-9-3-5-11-25(21)27(23)28-24(20-30)16-14-22-10-4-6-12-26(22)28/h3-6,9-16,29H,2,7-8,17-20H2,1H3.
What are the key properties of N-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine?
N-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine has a molecular weight of 443.60 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(13-sulfanylidene-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)butan-1-amine is sourced from PubChem (CID 143088737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).