(9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione

C41H78N2O2 — CID 174702931

IUPAC(9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CCC(CN)(CN)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)35-36-41(37-42,38-43)40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38,42-43H2,1-2H3/b19-17-,20-18-
InChIKeyADWBDMSCQGBVIC-CLFAGFIQSA-N
MW631.09 g/mol
LogP11.88
Rot. Bonds36

About (9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione

(9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione (PubChem CID 174702931) has the molecular formula C41H78N2O2 and a molecular weight of 631.09 g/mol. Its IUPAC name is (9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione.

Molecular Properties

Compound Name(9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione
PubChem CID174702931
Molecular FormulaC41H78N2O2
Molecular Weight631.09 g/mol
Exact Mass630.61
IUPAC Name(9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)CCC(CN)(CN)C(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C41H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)35-36-41(37-42,38-43)40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38,42-43H2,1-2H3/b19-17-,20-18-
InChIKeyADWBDMSCQGBVIC-CLFAGFIQSA-N
XLogP11.88
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.09
LogP ≤ 511.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione with MolForge

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Related Compounds

(E)-triacont-15-ene-8,23-dione
CID 11849500
19-amino-19-(aminomethyl)heptatriaconta-9,28-diene-18,20-dione
CID 54450542
(E)-nonadec-12-en-9-one
CID 15584258
(Z)-4,4-diaminodocos-13-en-5-one
CID 175408915
3-(aminomethyl)-3-ethylhexadecan-4-one
CID 116603894
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
19-amino-19-methylheptatriaconta-9,28-diene-18,20-dione
CID 173351868
(Z)-2-amino-2-[(Z)-octadec-9-enoyl]-4-oxohenicos-12-enoic acid
CID 162469658
(Z)-2-(2-aminoethyl)-2-[(Z)-octadec-9-enoyl]-3-oxoicos-11-enoic acid
CID 87287702
3-amino-1-hydroxy-3-(2-hydroxyethyl)henicos-12-en-4-one;hydrochloride
CID 173062748

Frequently Asked Questions

What is the IUPAC name of (9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione?
The IUPAC name of (9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione (CID 174702931) is (9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione.
What is the SMILES notation for (9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione?
The canonical SMILES for (9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione is CCCCCCCC/C=C\CCCCCCCC(=O)CCC(CN)(CN)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione?
The InChIKey is ADWBDMSCQGBVIC-CLFAGFIQSA-N. The full InChI is InChI=1S/C41H78N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)35-36-41(37-42,38-43)40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-38,42-43H2,1-2H3/b19-17-,20-18-.
What are the key properties of (9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione?
(9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione has a molecular weight of 631.09 g/mol, XLogP of 11.88, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,30Z)-19,19-bis(aminomethyl)nonatriaconta-9,30-diene-18,22-dione is sourced from PubChem (CID 174702931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).